3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid

C20H18N2O4 — CID 705487

IUPAC3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid
SMILESCCOC(=O)c1cnc2ccccc2c1Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C20H18N2O4/c1-3-26-20(25)15-11-21-16-7-5-4-6-14(16)18(15)22-17-10-13(19(23)24)9-8-12(17)2/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCMAHIRRDRLDHBA-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.16
Rot. Bonds5

About 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid

3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid (PubChem CID 705487) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid
PubChem CID705487
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid
SMILESCCOC(=O)c1cnc2ccccc2c1Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C20H18N2O4/c1-3-26-20(25)15-11-21-16-7-5-4-6-14(16)18(15)22-17-10-13(19(23)24)9-8-12(17)2/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCMAHIRRDRLDHBA-UHFFFAOYSA-N
XLogP4.16
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid (CID 705487) is 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid is CCOC(=O)c1cnc2ccccc2c1Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid?
The InChIKey is CMAHIRRDRLDHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-26-20(25)15-11-21-16-7-5-4-6-14(16)18(15)22-17-10-13(19(23)24)9-8-12(17)2/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid?
3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid has a molecular weight of 350.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 705487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).