ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride

C144H200BClN14O20 — CID 157214748

IUPACethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride
SMILESC=C1Nc2ccccc2C(=O)O1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2[nH]c(=O)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.CCOC(=O)c1ccc(N)cc1.CCOC(=O)c1ccc(NN)cc1.CCOC(=O)c1ccc(NNC(=O)c2ccccc2N)cc1.Cc1ccccc1N.Cl.O=C(O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.OB(O)c1ccccc1
InChIInChI=1S/C22H18N2O3.C20H14N2O3.C16H17N3O3.C16H14N2O3.C9H12N2O2.C9H7NO2.C9H11NO2.C7H9N.C6H7BO2.15C2H6.ClH/c1-2-26-22(25)16-12-14-17(15-13-16)24-20-11-7-6-10-19(20)21(23-24)27-18-8-4-3-5-9-18;23-20(24)14-10-12-15(13-11-14)22-18-9-5-4-8-17(18)19(21-22)25-16-6-2-1-3-7-16;1-2-22-16(21)11-7-9-12(10-8-11)18-19-15(20)13-5-3-4-6-14(13)17;1-2-21-16(20)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)15(19)17-18;1-2-13-9(12)7-3-5-8(11-10)6-4-7;1-6-10-8-5-3-2-4-7(8)9(11)12-6;1-2-12-9(11)7-3-5-8(10)6-4-7;1-6-4-2-3-5-7(6)8;8-7(9)6-4-2-1-3-5-6;15*1-2;/h3-15H,2H2,1H3;1-13H,(H,23,24);3-10,18H,2,17H2,1H3,(H,19,20);3-10H,2H2,1H3,(H,17,19);3-6,11H,2,10H2,1H3;2-5,10H,1H2;3-6H,2,10H2,1H3;2-5H,8H2,1H3;1-5,8-9H;15*1-2H3;1H
InChIKeyQMCUWTPJGUDAHG-UHFFFAOYSA-N
MW2493.53 g/mol
LogP35.30
Rot. Bonds23

About ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride

ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride (PubChem CID 157214748) has the molecular formula C144H200BClN14O20 and a molecular weight of 2493.53 g/mol. Its IUPAC name is ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride.

Molecular Properties

Compound Nameethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride
PubChem CID157214748
Molecular FormulaC144H200BClN14O20
Molecular Weight2493.53 g/mol
Exact Mass2491.48
IUPAC Nameethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride
SMILESC=C1Nc2ccccc2C(=O)O1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2[nH]c(=O)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.CCOC(=O)c1ccc(N)cc1.CCOC(=O)c1ccc(NN)cc1.CCOC(=O)c1ccc(NNC(=O)c2ccccc2N)cc1.Cc1ccccc1N.Cl.O=C(O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.OB(O)c1ccccc1
InChIInChI=1S/C22H18N2O3.C20H14N2O3.C16H17N3O3.C16H14N2O3.C9H12N2O2.C9H7NO2.C9H11NO2.C7H9N.C6H7BO2.15C2H6.ClH/c1-2-26-22(25)16-12-14-17(15-13-16)24-20-11-7-6-10-19(20)21(23-24)27-18-8-4-3-5-9-18;23-20(24)14-10-12-15(13-11-14)22-18-9-5-4-8-17(18)19(21-22)25-16-6-2-1-3-7-16;1-2-22-16(21)11-7-9-12(10-8-11)18-19-15(20)13-5-3-4-6-14(13)17;1-2-21-16(20)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)15(19)17-18;1-2-13-9(12)7-3-5-8(11-10)6-4-7;1-6-10-8-5-3-2-4-7(8)9(11)12-6;1-2-12-9(11)7-3-5-8(10)6-4-7;1-6-4-2-3-5-7(6)8;8-7(9)6-4-2-1-3-5-6;15*1-2;/h3-15H,2H2,1H3;1-13H,(H,23,24);3-10,18H,2,17H2,1H3,(H,19,20);3-10H,2H2,1H3,(H,17,19);3-6,11H,2,10H2,1H3;2-5,10H,1H2;3-6H,2,10H2,1H3;2-5H,8H2,1H3;1-5,8-9H;15*1-2H3;1H
InChIKeyQMCUWTPJGUDAHG-UHFFFAOYSA-N
XLogP35.30
TPSA496.72 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002493.53
LogP ≤ 535.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride with MolForge

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Related Compounds

ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid
CID 162003313

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride?
The IUPAC name of ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride (CID 157214748) is ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride.
What is the SMILES notation for ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride?
The canonical SMILES for ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride is C=C1Nc2ccccc2C(=O)O1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2[nH]c(=O)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.CCOC(=O)c1ccc(N)cc1.CCOC(=O)c1ccc(NN)cc1.CCOC(=O)c1ccc(NNC(=O)c2ccccc2N)cc1.Cc1ccccc1N.Cl.O=C(O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.OB(O)c1ccccc1.
What is the InChIKey of ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride?
The InChIKey is QMCUWTPJGUDAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3.C20H14N2O3.C16H17N3O3.C16H14N2O3.C9H12N2O2.C9H7NO2.C9H11NO2.C7H9N.C6H7BO2.15C2H6.ClH/c1-2-26-22(25)16-12-14-17(15-13-16)24-20-11-7-6-10-19(20)21(23-24)27-18-8-4-3-5-9-18;23-20(24)14-10-12-15(13-11-14)22-18-9-5-4-8-17(18)19(21-22)25-16-6-2-1-3-7-16;1-2-22-16(21)11-7-9-12(10-8-11)18-19-15(20)13-5-3-4-6-14(13)17;1-2-21-16(20)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)15(19)17-18;1-2-13-9(12)7-3-5-8(11-10)6-4-7;1-6-10-8-5-3-2-4-7(8)9(11)12-6;1-2-12-9(11)7-3-5-8(10)6-4-7;1-6-4-2-3-5-7(6)8;8-7(9)6-4-2-1-3-5-6;15*1-2;/h3-15H,2H2,1H3;1-13H,(H,23,24);3-10,18H,2,17H2,1H3,(H,19,20);3-10H,2H2,1H3,(H,17,19);3-6,11H,2,10H2,1H3;2-5,10H,1H2;3-6H,2,10H2,1H3;2-5H,8H2,1H3;1-5,8-9H;15*1-2H3;1H.
What are the key properties of ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride?
ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride has a molecular weight of 2493.53 g/mol, XLogP of 35.30, 23 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride is sourced from PubChem (CID 157214748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).