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

C27H27ClN2O4 — CID 58034812

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid
SMILESCCCCCCC(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C27H27ClN2O4/c1-3-4-5-6-7-25(31)22-14-8-18(16-23(22)27(33)34)26(32)24-15-13-21(17-29-24)30(2)20-11-9-19(28)10-12-20/h8-17H,3-7H2,1-2H3,(H,33,34)
InChIKeyZQVIQTLCXGWULX-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.59
Rot. Bonds11

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

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid (PubChem CID 58034812) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid
PubChem CID58034812
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid
SMILESCCCCCCC(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C27H27ClN2O4/c1-3-4-5-6-7-25(31)22-14-8-18(16-23(22)27(33)34)26(32)24-15-13-21(17-29-24)30(2)20-11-9-19(28)10-12-20/h8-17H,3-7H2,1-2H3,(H,33,34)
InChIKeyZQVIQTLCXGWULX-UHFFFAOYSA-N
XLogP6.59
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid (CID 58034812) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid is CCCCCCC(=O)c1ccc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)cc1C(=O)O.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid?
The InChIKey is ZQVIQTLCXGWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-3-4-5-6-7-25(31)22-14-8-18(16-23(22)27(33)34)26(32)24-15-13-21(17-29-24)30(2)20-11-9-19(28)10-12-20/h8-17H,3-7H2,1-2H3,(H,33,34).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid has a molecular weight of 478.98 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-heptanoylbenzoic acid is sourced from PubChem (CID 58034812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).