1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H29NO3 — CID 57386878

About 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 57386878) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 57386878
• Molecular Formula: C31H29NO3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.21
• IUPAC Name: 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(c2ccc(-c3ccc(-c4cnccc4C(O)CCCc4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C31H29NO3/c33-29(8-4-7-22-5-2-1-3-6-22)27-17-20-32-21-28(27)25-11-9-23(10-12-25)24-13-15-26(16-14-24)31(18-19-31)30(34)35/h1-3,5-6,9-17,20-21,29,33H,4,7-8,18-19H2,(H,34,35)
• InChIKey: NHAGADPVFCOSNU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 57386878) is 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccc(-c4cnccc4C(O)CCCc4ccccc4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is NHAGADPVFCOSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c33-29(8-4-7-22-5-2-1-3-6-22)27-17-20-32-21-28(27)25-11-9-23(10-12-25)24-13-15-26(16-14-24)31(18-19-31)30(34)35/h1-3,5-6,9-17,20-21,29,33H,4,7-8,18-19H2,(H,34,35).

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

1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 463.58 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(1-hydroxy-4-phenylbutyl)-3-pyridinyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57386878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).