(1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde

C34H30O4 — CID 146549277

About (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde

(1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 146549277) has the molecular formula C34H30O4 and a molecular weight of 502.61 g/mol. Its IUPAC name is (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
• PubChem CID: 146549277
• Molecular Formula: C34H30O4
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.21
• IUPAC Name: (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
• SMILES: CC(=O)c1ccc(-c2ccc([C@@]3(C=O)C=CC(O[C@@H]4C=CC(Oc5ccc(C)cc5)=CC4)=CC3)cc2)cc1
• InChI: InChI=1S/C34H30O4/c1-24-3-13-30(14-4-24)37-31-15-17-32(18-16-31)38-33-19-21-34(23-35,22-20-33)29-11-9-28(10-12-29)27-7-5-26(6-8-27)25(2)36/h3-17,19-21,23,32H,18,22H2,1-2H3/t32-,34+/m1/s1
• InChIKey: KKVPZWPHPVUANM-CWTKIQHKSA-N
• XLogP: 7.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?

The IUPAC name of (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde (CID 146549277) is (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde.

What is the SMILES notation for (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?

The canonical SMILES for (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde is CC(=O)c1ccc(-c2ccc([C@@]3(C=O)C=CC(O[C@@H]4C=CC(Oc5ccc(C)cc5)=CC4)=CC3)cc2)cc1.

What is the InChIKey of (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?

The InChIKey is KKVPZWPHPVUANM-CWTKIQHKSA-N. The full InChI is InChI=1S/C34H30O4/c1-24-3-13-30(14-4-24)37-31-15-17-32(18-16-31)38-33-19-21-34(23-35,22-20-33)29-11-9-28(10-12-29)27-7-5-26(6-8-27)25(2)36/h3-17,19-21,23,32H,18,22H2,1-2H3/t32-,34+/m1/s1.

What are the key properties of (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?

(1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 502.61 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-acetylphenyl)phenyl]-4-[(1S)-4-(4-methylphenoxy)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 146549277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).