5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid

C31H25ClN2O5 — CID 53385678

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
SMILESCOc1cccc(C(=O)c2ccc(C(=O)c3ccc(N(CC4CC4)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c1
InChIInChI=1S/C31H25ClN2O5/c1-39-25-4-2-3-20(15-25)29(35)26-13-7-21(16-27(26)31(37)38)30(36)28-14-12-24(17-33-28)34(18-19-5-6-19)23-10-8-22(32)9-11-23/h2-4,7-17,19H,5-6,18H2,1H3,(H,37,38)
InChIKeyYMTVGVQXFBIYFI-UHFFFAOYSA-N
MW541.00 g/mol
LogP6.45
Rot. Bonds10

About 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid (PubChem CID 53385678) has the molecular formula C31H25ClN2O5 and a molecular weight of 541.00 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
PubChem CID53385678
Molecular FormulaC31H25ClN2O5
Molecular Weight541.00 g/mol
Exact Mass540.15
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
SMILESCOc1cccc(C(=O)c2ccc(C(=O)c3ccc(N(CC4CC4)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c1
InChIInChI=1S/C31H25ClN2O5/c1-39-25-4-2-3-20(15-25)29(35)26-13-7-21(16-27(26)31(37)38)30(36)28-14-12-24(17-33-28)34(18-19-5-6-19)23-10-8-22(32)9-11-23/h2-4,7-17,19H,5-6,18H2,1H3,(H,37,38)
InChIKeyYMTVGVQXFBIYFI-UHFFFAOYSA-N
XLogP6.45
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.00
LogP ≤ 56.45
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-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid (CID 53385678) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid is COc1cccc(C(=O)c2ccc(C(=O)c3ccc(N(CC4CC4)c4ccc(Cl)cc4)cn3)cc2C(=O)O)c1.
What is the InChIKey of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
The InChIKey is YMTVGVQXFBIYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O5/c1-39-25-4-2-3-20(15-25)29(35)26-13-7-21(16-27(26)31(37)38)30(36)28-14-12-24(17-33-28)34(18-19-5-6-19)23-10-8-22(32)9-11-23/h2-4,7-17,19H,5-6,18H2,1H3,(H,37,38).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid has a molecular weight of 541.00 g/mol, XLogP of 6.45, 10 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-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid is sourced from PubChem (CID 53385678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).