5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid

C31H25ClN2O5 — CID 53385675

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid
SMILESCOc1ccc(C2(C(=O)c3ccc(C(=O)c4ccc(N(C)c5ccc(Cl)cc5)cn4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C31H25ClN2O5/c1-34(22-8-6-21(32)7-9-22)23-10-14-27(33-18-23)28(35)19-3-13-25(26(17-19)30(37)38)29(36)31(15-16-31)20-4-11-24(39-2)12-5-20/h3-14,17-18H,15-16H2,1-2H3,(H,37,38)
InChIKeyPSVMTPQWHYBYIT-UHFFFAOYSA-N
MW541.00 g/mol
LogP6.36
Rot. Bonds9

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid (PubChem CID 53385675) has the molecular formula C31H25ClN2O5 and a molecular weight of 541.00 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid
PubChem CID53385675
Molecular FormulaC31H25ClN2O5
Molecular Weight541.00 g/mol
Exact Mass540.15
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid
SMILESCOc1ccc(C2(C(=O)c3ccc(C(=O)c4ccc(N(C)c5ccc(Cl)cc5)cn4)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C31H25ClN2O5/c1-34(22-8-6-21(32)7-9-22)23-10-14-27(33-18-23)28(35)19-3-13-25(26(17-19)30(37)38)29(36)31(15-16-31)20-4-11-24(39-2)12-5-20/h3-14,17-18H,15-16H2,1-2H3,(H,37,38)
InChIKeyPSVMTPQWHYBYIT-UHFFFAOYSA-N
XLogP6.36
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid (CID 53385675) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid is COc1ccc(C2(C(=O)c3ccc(C(=O)c4ccc(N(C)c5ccc(Cl)cc5)cn4)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid?
The InChIKey is PSVMTPQWHYBYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O5/c1-34(22-8-6-21(32)7-9-22)23-10-14-27(33-18-23)28(35)19-3-13-25(26(17-19)30(37)38)29(36)31(15-16-31)20-4-11-24(39-2)12-5-20/h3-14,17-18H,15-16H2,1-2H3,(H,37,38).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid has a molecular weight of 541.00 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]benzoic acid is sourced from PubChem (CID 53385675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).