(E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one

C38H38O2 — CID 636444

About (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 636444) has the molecular formula C38H38O2 and a molecular weight of 526.72 g/mol. Its IUPAC name is (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one
• PubChem CID: 636444
• Molecular Formula: C38H38O2
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.29
• IUPAC Name: (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one
• SMILES: Cc1ccc(/C=C/C(=O)[C@H]2[C@H](c3ccc(C)cc3)[C@H](c3ccc(C)cc3)C[C@]2(O)/C=C/c2ccc(C)cc2)cc1
• InChI: InChI=1S/C38H38O2/c1-26-5-13-30(14-6-26)17-22-35(39)37-36(33-20-11-29(4)12-21-33)34(32-18-9-28(3)10-19-32)25-38(37,40)24-23-31-15-7-27(2)8-16-31/h5-24,34,36-37,40H,25H2,1-4H3/b22-17+,24-23+/t34-,36+,37-,38+/m0/s1
• InChIKey: AMATXVWHBUHGMW-MONMOGEISA-N
• XLogP: 8.53
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one (CID 636444) is (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)[C@H]2[C@H](c3ccc(C)cc3)[C@H](c3ccc(C)cc3)C[C@]2(O)/C=C/c2ccc(C)cc2)cc1.

What is the InChIKey of (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one?

The InChIKey is AMATXVWHBUHGMW-MONMOGEISA-N. The full InChI is InChI=1S/C38H38O2/c1-26-5-13-30(14-6-26)17-22-35(39)37-36(33-20-11-29(4)12-21-33)34(32-18-9-28(3)10-19-32)25-38(37,40)24-23-31-15-7-27(2)8-16-31/h5-24,34,36-37,40H,25H2,1-4H3/b22-17+,24-23+/t34-,36+,37-,38+/m0/s1.

What are the key properties of (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one?

(E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 526.72 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1S,2S,4R,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopentyl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 636444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).