5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid

C29H23ClN2O5 — CID 58034943

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid
SMILESCCOc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)cc1
InChIInChI=1S/C29H23ClN2O5/c1-3-37-23-12-4-18(5-13-23)27(33)24-14-6-19(16-25(24)29(35)36)28(34)26-15-11-22(17-31-26)32(2)21-9-7-20(30)8-10-21/h4-17H,3H2,1-2H3,(H,35,36)
InChIKeyNGJQBIYSDXKYLO-UHFFFAOYSA-N
MW514.97 g/mol
LogP6.06
Rot. Bonds9

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid (PubChem CID 58034943) has the molecular formula C29H23ClN2O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid
PubChem CID58034943
Molecular FormulaC29H23ClN2O5
Molecular Weight514.97 g/mol
Exact Mass514.13
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid
SMILESCCOc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)cc1
InChIInChI=1S/C29H23ClN2O5/c1-3-37-23-12-4-18(5-13-23)27(33)24-14-6-19(16-25(24)29(35)36)28(34)26-15-11-22(17-31-26)32(2)21-9-7-20(30)8-10-21/h4-17H,3H2,1-2H3,(H,35,36)
InChIKeyNGJQBIYSDXKYLO-UHFFFAOYSA-N
XLogP6.06
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 56.06
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-(4-ethoxybenzoyl)benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid (CID 58034943) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid is CCOc1ccc(C(=O)c2ccc(C(=O)c3ccc(N(C)c4ccc(Cl)cc4)cn3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid?
The InChIKey is NGJQBIYSDXKYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5/c1-3-37-23-12-4-18(5-13-23)27(33)24-14-6-19(16-25(24)29(35)36)28(34)26-15-11-22(17-31-26)32(2)21-9-7-20(30)8-10-21/h4-17H,3H2,1-2H3,(H,35,36).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-ethoxybenzoyl)benzoic acid has a molecular weight of 514.97 g/mol, XLogP of 6.06, 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-(4-ethoxybenzoyl)benzoic acid is sourced from PubChem (CID 58034943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).