4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

C33H35FO4 — CID 69293033

About 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 69293033) has the molecular formula C33H35FO4 and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
• PubChem CID: 69293033
• Molecular Formula: C33H35FO4
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.25
• IUPAC Name: 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
• SMILES: CC1(C)CCC(C)(C)c2c(OC(C)(C)c3ccc(F)cc3)cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc21
• InChI: InChI=1S/C33H35FO4/c1-31(2)17-18-32(3,4)29-26(31)19-23(27(35)16-9-21-7-10-22(11-8-21)30(36)37)20-28(29)38-33(5,6)24-12-14-25(34)15-13-24/h7-16,19-20H,17-18H2,1-6H3,(H,36,37)/b16-9+
• InChIKey: PBJNLWRSGXANRH-CXUHLZMHSA-N
• XLogP: 8.08
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The IUPAC name of 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (CID 69293033) is 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is CC1(C)CCC(C)(C)c2c(OC(C)(C)c3ccc(F)cc3)cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc21.

What is the InChIKey of 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?

The InChIKey is PBJNLWRSGXANRH-CXUHLZMHSA-N. The full InChI is InChI=1S/C33H35FO4/c1-31(2)17-18-32(3,4)29-26(31)19-23(27(35)16-9-21-7-10-22(11-8-21)30(36)37)20-28(29)38-33(5,6)24-12-14-25(34)15-13-24/h7-16,19-20H,17-18H2,1-6H3,(H,36,37)/b16-9+.

What are the key properties of 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid?

4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 514.64 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[2-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 69293033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).