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

C26H22N2O4 — CID 118174968

IUPAC4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIInChI=1S/C26H22N2O4/c1-15-10-19(26(31)32)11-16(2)24(15)28-25(30)21-13-23(18-7-5-6-17(12-18)14-29)27-22-9-4-3-8-20(21)22/h3-13,29H,14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyGFSONAFGIYEFON-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.96
Rot. Bonds5

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

4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 118174968) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid
PubChem CID118174968
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIInChI=1S/C26H22N2O4/c1-15-10-19(26(31)32)11-16(2)24(15)28-25(30)21-13-23(18-7-5-6-17(12-18)14-29)27-22-9-4-3-8-20(21)22/h3-13,29H,14H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyGFSONAFGIYEFON-UHFFFAOYSA-N
XLogP4.96
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid (CID 118174968) is 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12.
What is the InChIKey of 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is GFSONAFGIYEFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-15-10-19(26(31)32)11-16(2)24(15)28-25(30)21-13-23(18-7-5-6-17(12-18)14-29)27-22-9-4-3-8-20(21)22/h3-13,29H,14H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid?
4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 426.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 118174968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).