4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid

C27H23NO4 — CID 118191077

IUPAC4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIInChI=1S/C27H23NO4/c1-16-10-22(27(31)32)11-17(2)25(16)28-26(30)24-14-21(13-20-7-3-4-9-23(20)24)19-8-5-6-18(12-19)15-29/h3-14,29H,15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyUQSBIRBMEGNXCN-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.57
Rot. Bonds5

About 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid

4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 118191077) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid
PubChem CID118191077
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIInChI=1S/C27H23NO4/c1-16-10-22(27(31)32)11-17(2)25(16)28-26(30)24-14-21(13-20-7-3-4-9-23(20)24)19-8-5-6-18(12-19)15-29/h3-14,29H,15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyUQSBIRBMEGNXCN-UHFFFAOYSA-N
XLogP5.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[[5-[3-(Hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid (CID 118191077) is 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12.
What is the InChIKey of 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is UQSBIRBMEGNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-16-10-22(27(31)32)11-17(2)25(16)28-26(30)24-14-21(13-20-7-3-4-9-23(20)24)19-8-5-6-18(12-19)15-29/h3-14,29H,15H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid?
4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 425.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 118191077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).