1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene

C29H30F4O — CID 143773124

About 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene

1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene (PubChem CID 143773124) has the molecular formula C29H30F4O and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene
• PubChem CID: 143773124
• Molecular Formula: C29H30F4O
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.22
• IUPAC Name: 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene
• SMILES: CC/C=C\OC1=CC=C(c2ccc(C3=CC=C(C4=CCC(C)CC4)C(F)C3F)cc2)C(F)C1F
• InChI: InChI=1S/C29H30F4O/c1-3-4-17-34-25-16-15-24(28(32)29(25)33)21-11-9-20(10-12-21)23-14-13-22(26(30)27(23)31)19-7-5-18(2)6-8-19/h4,7,9-18,26-29H,3,5-6,8H2,1-2H3/b17-4-
• InChIKey: VFMXQYTVVKQGSI-INGKJJEOSA-N
• XLogP: 8.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene?

The IUPAC name of 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene (CID 143773124) is 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene.

What is the SMILES notation for 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene?

The canonical SMILES for 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene is CC/C=C\OC1=CC=C(c2ccc(C3=CC=C(C4=CCC(C)CC4)C(F)C3F)cc2)C(F)C1F.

What is the InChIKey of 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene?

The InChIKey is VFMXQYTVVKQGSI-INGKJJEOSA-N. The full InChI is InChI=1S/C29H30F4O/c1-3-4-17-34-25-16-15-24(28(32)29(25)33)21-11-9-20(10-12-21)23-14-13-22(26(30)27(23)31)19-7-5-18(2)6-8-19/h4,7,9-18,26-29H,3,5-6,8H2,1-2H3/b17-4-.

What are the key properties of 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene?

1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 470.55 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-but-1-enoxy]-4-[4-[5,6-difluoro-4-(4-methylcyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]phenyl]-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 143773124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).