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

C30H23ClN2O5 — CID 53385679

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid
SMILESO=C(c1ccc(C(=O)c2cccc(O)c2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C30H23ClN2O5/c31-21-7-9-22(10-8-21)33(17-18-4-5-18)23-11-13-27(32-16-23)29(36)20-6-12-25(26(15-20)30(37)38)28(35)19-2-1-3-24(34)14-19/h1-3,6-16,18,34H,4-5,17H2,(H,37,38)
InChIKeyAZZMAPFWLJSUTG-UHFFFAOYSA-N
MW526.98 g/mol
LogP6.15
Rot. Bonds9

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

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid (PubChem CID 53385679) has the molecular formula C30H23ClN2O5 and a molecular weight of 526.98 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid
PubChem CID53385679
Molecular FormulaC30H23ClN2O5
Molecular Weight526.98 g/mol
Exact Mass526.13
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid
SMILESO=C(c1ccc(C(=O)c2cccc(O)c2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C30H23ClN2O5/c31-21-7-9-22(10-8-21)33(17-18-4-5-18)23-11-13-27(32-16-23)29(36)20-6-12-25(26(15-20)30(37)38)28(35)19-2-1-3-24(34)14-19/h1-3,6-16,18,34H,4-5,17H2,(H,37,38)
InChIKeyAZZMAPFWLJSUTG-UHFFFAOYSA-N
XLogP6.15
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 56.15
H-Bond Donors ≤ 52
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-hydroxybenzoyl)benzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid (CID 53385679) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid is O=C(c1ccc(C(=O)c2cccc(O)c2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid?
The InChIKey is AZZMAPFWLJSUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O5/c31-21-7-9-22(10-8-21)33(17-18-4-5-18)23-11-13-27(32-16-23)29(36)20-6-12-25(26(15-20)30(37)38)28(35)19-2-1-3-24(34)14-19/h1-3,6-16,18,34H,4-5,17H2,(H,37,38).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(3-hydroxybenzoyl)benzoic acid has a molecular weight of 526.98 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 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-hydroxybenzoyl)benzoic acid is sourced from PubChem (CID 53385679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).