4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid

C51H47FO4 — CID 174467873

About 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid

4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 174467873) has the molecular formula C51H47FO4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
• PubChem CID: 174467873
• Molecular Formula: C51H47FO4
• Molecular Weight: 742.93 g/mol
• Exact Mass: 742.35
• IUPAC Name: 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid
• SMILES: CC(Cc1ccc(F)cc1)Oc1cc(-c2ccc3ccccc3c2C(O)C=Cc2ccc(C(=O)O)cc2)cc2ccc3c(c12)C(C)(C)CC1=C3C=CC(C)(C)C1
• InChI: InChI=1S/C51H47FO4/c1-31(26-33-12-19-39(52)20-13-33)56-45-28-37(27-36-18-22-43-40-24-25-50(2,3)29-38(40)30-51(4,5)48(43)46(36)45)42-21-17-34-8-6-7-9-41(34)47(42)44(53)23-14-32-10-15-35(16-11-32)49(54)55/h6-25,27-28,31,44,53H,26,29-30H2,1-5H3,(H,54,55)
• InChIKey: NOLUPCQDDRWBIG-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.93
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 174467873) is 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid.

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

The canonical SMILES for 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid is CC(Cc1ccc(F)cc1)Oc1cc(-c2ccc3ccccc3c2C(O)C=Cc2ccc(C(=O)O)cc2)cc2ccc3c(c12)C(C)(C)CC1=C3C=CC(C)(C)C1.

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

The InChIKey is NOLUPCQDDRWBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47FO4/c1-31(26-33-12-19-39(52)20-13-33)56-45-28-37(27-36-18-22-43-40-24-25-50(2,3)29-38(40)30-51(4,5)48(43)46(36)45)42-21-17-34-8-6-7-9-41(34)47(42)44(53)23-14-32-10-15-35(16-11-32)49(54)55/h6-25,27-28,31,44,53H,26,29-30H2,1-5H3,(H,54,55).

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

4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 742.93 g/mol, XLogP of 12.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-[1-(4-fluorophenyl)propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydrochrysen-2-yl]naphthalen-1-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 174467873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).