1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H25ClN2O4 — CID 67957675

About 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67957675) has the molecular formula C30H25ClN2O4 and a molecular weight of 512.99 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 67957675
• Molecular Formula: C30H25ClN2O4
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.15
• IUPAC Name: 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(Nc1ccncc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1Cl
• InChI: InChI=1S/C30H25ClN2O4/c31-26-4-2-1-3-23(26)14-18-37-29(36)33-27-13-17-32-19-25(27)22-7-5-20(6-8-22)21-9-11-24(12-10-21)30(15-16-30)28(34)35/h1-13,17,19H,14-16,18H2,(H,34,35)(H,32,33,36)
• InChIKey: COOQBZTYYJWDAJ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 67957675) is 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccncc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)OCCc1ccccc1Cl.

What is the InChIKey of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is COOQBZTYYJWDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O4/c31-26-4-2-1-3-23(26)14-18-37-29(36)33-27-13-17-32-19-25(27)22-7-5-20(6-8-22)21-9-11-24(12-10-21)30(15-16-30)28(34)35/h1-13,17,19H,14-16,18H2,(H,34,35)(H,32,33,36).

What are the key properties of 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 512.99 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67957675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).