4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid

C80H97NO12S — CID 167616602

IUPAC4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCCCCCc1ccc(-c2ccc(C(=O)C(=O)O)cc2)cc1.CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C22H26O3.C21H26O3.C21H26O2.C16H19NO4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(23)22(24)25;1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23;1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23;1-3-8-20-9-10-21-14-11(2)22-15(17-14)12-4-6-13(7-5-12)16(18)19/h9-16H,2-8H2,1H3,(H,24,25);8-15H,2-7,16H2,1H3,(H,22,23);9-16H,2-8H2,1H3,(H,22,23);4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyLVHRLRLUWYZYTN-UHFFFAOYSA-N
MW1296.72 g/mol
LogP20.89
Rot. Bonds37

About 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid

4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid (PubChem CID 167616602) has the molecular formula C80H97NO12S and a molecular weight of 1296.72 g/mol. Its IUPAC name is 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid
PubChem CID167616602
Molecular FormulaC80H97NO12S
Molecular Weight1296.72 g/mol
Exact Mass1295.67
IUPAC Name4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCCCCCc1ccc(-c2ccc(C(=O)C(=O)O)cc2)cc1.CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIInChI=1S/C22H26O3.C21H26O3.C21H26O2.C16H19NO4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(23)22(24)25;1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23;1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23;1-3-8-20-9-10-21-14-11(2)22-15(17-14)12-4-6-13(7-5-12)16(18)19/h9-16H,2-8H2,1H3,(H,24,25);8-15H,2-7,16H2,1H3,(H,22,23);9-16H,2-8H2,1H3,(H,22,23);4-7H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyLVHRLRLUWYZYTN-UHFFFAOYSA-N
XLogP20.89
TPSA206.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.72
LogP ≤ 520.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid (CID 167616602) is 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCCCCCCc1ccc(-c2ccc(C(=O)C(=O)O)cc2)cc1.CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1.CCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C.
What is the InChIKey of 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid?
The InChIKey is LVHRLRLUWYZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.C21H26O3.C21H26O2.C16H19NO4S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(23)22(24)25;1-2-3-4-5-6-7-16-24-20-14-12-18(13-15-20)17-8-10-19(11-9-17)21(22)23;1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23;1-3-8-20-9-10-21-14-11(2)22-15(17-14)12-4-6-13(7-5-12)16(18)19/h9-16H,2-8H2,1H3,(H,24,25);8-15H,2-7,16H2,1H3,(H,22,23);9-16H,2-8H2,1H3,(H,22,23);4-7H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid?
4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid has a molecular weight of 1296.72 g/mol, XLogP of 20.89, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(2-propoxyethoxy)-1,3-thiazol-2-yl]benzoic acid;4-(4-octoxyphenyl)benzoic acid;4-(4-octylphenyl)benzoic acid;2-[4-(4-octylphenyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 167616602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).