4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid

C24H23NO4 — CID 78319379

IUPAC4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C24H23NO4/c1-14-7-8-19(18-6-4-5-17(11-18)13-26)12-21(14)23(27)25-22-15(2)9-20(24(28)29)10-16(22)3/h4-12,26H,13H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyDTDVWKGRISYBCN-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.72
Rot. Bonds5

About 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid

4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 78319379) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid
PubChem CID78319379
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C24H23NO4/c1-14-7-8-19(18-6-4-5-17(11-18)13-26)12-21(14)23(27)25-22-15(2)9-20(24(28)29)10-16(22)3/h4-12,26H,13H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyDTDVWKGRISYBCN-UHFFFAOYSA-N
XLogP4.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid (CID 78319379) is 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid is Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)cc(C(=O)O)cc1C.
What is the InChIKey of 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is DTDVWKGRISYBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-14-7-8-19(18-6-4-5-17(11-18)13-26)12-21(14)23(27)25-22-15(2)9-20(24(28)29)10-16(22)3/h4-12,26H,13H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid?
4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 389.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 78319379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).