4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol

C33H45FO4 — CID 135247720

About 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol

4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol (PubChem CID 135247720) has the molecular formula C33H45FO4 and a molecular weight of 524.72 g/mol. Its IUPAC name is 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol.

Molecular Properties

• Compound Name: 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol
• PubChem CID: 135247720
• Molecular Formula: C33H45FO4
• Molecular Weight: 524.72 g/mol
• Exact Mass: 524.33
• IUPAC Name: 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol
• SMILES: C=C(CO)CCOc1cc(OCCC(=C)CO)cc(C2=C(F)CC(C3CCC(CC/C=C/C)CC3)C=C2)c1
• InChI: InChI=1S/C33H45FO4/c1-4-5-6-7-26-8-10-27(11-9-26)28-12-13-32(33(34)20-28)29-18-30(37-16-14-24(2)22-35)21-31(19-29)38-17-15-25(3)23-36/h4-5,12-13,18-19,21,26-28,35-36H,2-3,6-11,14-17,20,22-23H2,1H3/b5-4+
• InChIKey: UQAWEMBPMCKOEH-SNAWJCMRSA-N
• XLogP: 7.74
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.72
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol?

The IUPAC name of 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol (CID 135247720) is 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol.

What is the SMILES notation for 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol?

The canonical SMILES for 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol is C=C(CO)CCOc1cc(OCCC(=C)CO)cc(C2=C(F)CC(C3CCC(CC/C=C/C)CC3)C=C2)c1.

What is the InChIKey of 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol?

The InChIKey is UQAWEMBPMCKOEH-SNAWJCMRSA-N. The full InChI is InChI=1S/C33H45FO4/c1-4-5-6-7-26-8-10-27(11-9-26)28-12-13-32(33(34)20-28)29-18-30(37-16-14-24(2)22-35)21-31(19-29)38-17-15-25(3)23-36/h4-5,12-13,18-19,21,26-28,35-36H,2-3,6-11,14-17,20,22-23H2,1H3/b5-4+.

What are the key properties of 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol?

4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol has a molecular weight of 524.72 g/mol, XLogP of 7.74, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-5-[3-(hydroxymethyl)but-3-enoxy]phenoxy]-2-methylidenebutan-1-ol is sourced from PubChem (CID 135247720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).