2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole

C104H119ClN20O10 — CID 157064150

IUPAC2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole
SMILESCCCCOc1cc(C)ccc1C(=O)O.CCCc1cc(C)cc(Cl)c1C(=O)O.CCNc1cc(C)ccc1-c1nn[nH]n1.CCNc1cc(C)ccc1C(=O)O.CCOc1cc(C)ccc1-c1nn[nH]n1.Cc1ccc(-c2cc(N)no2)cc1.Cc1ccc(-c2ccn[nH]2)cc1.Cc1ccc(-c2cnc(C)[nH]2)cc1.Cc1ccc(-c2cnc(N)o2)cc1.Cc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C12H16O3.C11H13ClO2.C11H12N2.C10H13N5.C10H12N4O.2C10H10N2O.2C10H10N2.C10H13NO2/c1-3-4-7-15-11-8-9(2)5-6-10(11)12(13)14;1-3-4-8-5-7(2)6-9(12)10(8)11(13)14;1-8-3-5-10(6-4-8)11-7-12-9(2)13-11;1-3-11-9-6-7(2)4-5-8(9)10-12-14-15-13-10;1-3-15-9-6-7(2)4-5-8(9)10-11-13-14-12-10;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9;1-7-2-4-8(5-3-7)9-6-10(11)12-13-9;1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-8-2-4-9(5-3-8)10-6-7-11-12-10;1-3-11-9-6-7(2)4-5-8(9)10(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,13,14);5-6H,3-4H2,1-2H3,(H,13,14);3-7H,1-2H3,(H,12,13);4-6,11H,3H2,1-2H3,(H,12,13,14,15);4-6H,3H2,1-2H3,(H,11,12,13,14);2*2-6H,1H3,(H2,11,12);2*2-7H,1H3,(H,11,12);4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyABRFSEDJZZFBDB-UHFFFAOYSA-N
MW1844.68 g/mol
LogP23.41
Rot. Bonds22

About 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole

2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole (PubChem CID 157064150) has the molecular formula C104H119ClN20O10 and a molecular weight of 1844.68 g/mol. Its IUPAC name is 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole
PubChem CID157064150
Molecular FormulaC104H119ClN20O10
Molecular Weight1844.68 g/mol
Exact Mass1842.91
IUPAC Name2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole
SMILESCCCCOc1cc(C)ccc1C(=O)O.CCCc1cc(C)cc(Cl)c1C(=O)O.CCNc1cc(C)ccc1-c1nn[nH]n1.CCNc1cc(C)ccc1C(=O)O.CCOc1cc(C)ccc1-c1nn[nH]n1.Cc1ccc(-c2cc(N)no2)cc1.Cc1ccc(-c2ccn[nH]2)cc1.Cc1ccc(-c2cnc(C)[nH]2)cc1.Cc1ccc(-c2cnc(N)o2)cc1.Cc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C12H16O3.C11H13ClO2.C11H12N2.C10H13N5.C10H12N4O.2C10H10N2O.2C10H10N2.C10H13NO2/c1-3-4-7-15-11-8-9(2)5-6-10(11)12(13)14;1-3-4-8-5-7(2)6-9(12)10(8)11(13)14;1-8-3-5-10(6-4-8)11-7-12-9(2)13-11;1-3-11-9-6-7(2)4-5-8(9)10-12-14-15-13-10;1-3-15-9-6-7(2)4-5-8(9)10-11-13-14-12-10;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9;1-7-2-4-8(5-3-7)9-6-10(11)12-13-9;1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-8-2-4-9(5-3-8)10-6-7-11-12-10;1-3-11-9-6-7(2)4-5-8(9)10(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,13,14);5-6H,3-4H2,1-2H3,(H,13,14);3-7H,1-2H3,(H,12,13);4-6,11H,3H2,1-2H3,(H,12,13,14,15);4-6H,3H2,1-2H3,(H,11,12,13,14);2*2-6H,1H3,(H2,11,12);2*2-7H,1H3,(H,11,12);4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyABRFSEDJZZFBDB-UHFFFAOYSA-N
XLogP23.41
TPSA453.48 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001844.68
LogP ≤ 523.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole?
The IUPAC name of 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole (CID 157064150) is 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole.
What is the SMILES notation for 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole?
The canonical SMILES for 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole is CCCCOc1cc(C)ccc1C(=O)O.CCCc1cc(C)cc(Cl)c1C(=O)O.CCNc1cc(C)ccc1-c1nn[nH]n1.CCNc1cc(C)ccc1C(=O)O.CCOc1cc(C)ccc1-c1nn[nH]n1.Cc1ccc(-c2cc(N)no2)cc1.Cc1ccc(-c2ccn[nH]2)cc1.Cc1ccc(-c2cnc(C)[nH]2)cc1.Cc1ccc(-c2cnc(N)o2)cc1.Cc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole?
The InChIKey is ABRFSEDJZZFBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C11H13ClO2.C11H12N2.C10H13N5.C10H12N4O.2C10H10N2O.2C10H10N2.C10H13NO2/c1-3-4-7-15-11-8-9(2)5-6-10(11)12(13)14;1-3-4-8-5-7(2)6-9(12)10(8)11(13)14;1-8-3-5-10(6-4-8)11-7-12-9(2)13-11;1-3-11-9-6-7(2)4-5-8(9)10-12-14-15-13-10;1-3-15-9-6-7(2)4-5-8(9)10-11-13-14-12-10;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9;1-7-2-4-8(5-3-7)9-6-10(11)12-13-9;1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-8-2-4-9(5-3-8)10-6-7-11-12-10;1-3-11-9-6-7(2)4-5-8(9)10(12)13/h5-6,8H,3-4,7H2,1-2H3,(H,13,14);5-6H,3-4H2,1-2H3,(H,13,14);3-7H,1-2H3,(H,12,13);4-6,11H,3H2,1-2H3,(H,12,13,14,15);4-6H,3H2,1-2H3,(H,11,12,13,14);2*2-6H,1H3,(H2,11,12);2*2-7H,1H3,(H,11,12);4-6,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole?
2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole has a molecular weight of 1844.68 g/mol, XLogP of 23.41, 22 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;5-(2-ethoxy-4-methylphenyl)-2H-tetrazole;2-(ethylamino)-4-methylbenzoic acid;N-ethyl-5-methyl-2-(2H-tetrazol-5-yl)aniline;2-methyl-5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1H-imidazole;5-(4-methylphenyl)-1,2-oxazol-3-amine;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-(4-methylphenyl)-1H-pyrazole is sourced from PubChem (CID 157064150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).