2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid

C37H37FO4 — CID 18177924

IUPAC2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(Cc3ccc(F)cc3)C(=O)Oc3ccc(C(=O)O)c(Cc4ccccc4)c3)ccc21
InChIInChI=1S/C37H37FO4/c1-36(2)18-19-37(3,4)33-23-26(12-17-32(33)36)31(21-25-10-13-28(38)14-11-25)35(41)42-29-15-16-30(34(39)40)27(22-29)20-24-8-6-5-7-9-24/h5-17,22-23,31H,18-21H2,1-4H3,(H,39,40)
InChIKeyCBTUQHZDVMVIMZ-UHFFFAOYSA-N
MW564.70 g/mol
LogP8.40
Rot. Bonds8

About 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid

2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid (PubChem CID 18177924) has the molecular formula C37H37FO4 and a molecular weight of 564.70 g/mol. Its IUPAC name is 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid
PubChem CID18177924
Molecular FormulaC37H37FO4
Molecular Weight564.70 g/mol
Exact Mass564.27
IUPAC Name2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(Cc3ccc(F)cc3)C(=O)Oc3ccc(C(=O)O)c(Cc4ccccc4)c3)ccc21
InChIInChI=1S/C37H37FO4/c1-36(2)18-19-37(3,4)33-23-26(12-17-32(33)36)31(21-25-10-13-28(38)14-11-25)35(41)42-29-15-16-30(34(39)40)27(22-29)20-24-8-6-5-7-9-24/h5-17,22-23,31H,18-21H2,1-4H3,(H,39,40)
InChIKeyCBTUQHZDVMVIMZ-UHFFFAOYSA-N
XLogP8.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid?
The IUPAC name of 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid (CID 18177924) is 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid.
What is the SMILES notation for 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid?
The canonical SMILES for 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid is CC1(C)CCC(C)(C)c2cc(C(Cc3ccc(F)cc3)C(=O)Oc3ccc(C(=O)O)c(Cc4ccccc4)c3)ccc21.
What is the InChIKey of 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid?
The InChIKey is CBTUQHZDVMVIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FO4/c1-36(2)18-19-37(3,4)33-23-26(12-17-32(33)36)31(21-25-10-13-28(38)14-11-25)35(41)42-29-15-16-30(34(39)40)27(22-29)20-24-8-6-5-7-9-24/h5-17,22-23,31H,18-21H2,1-4H3,(H,39,40).
What are the key properties of 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid?
2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid has a molecular weight of 564.70 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-(4-fluorophenyl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propanoyl]oxybenzoic acid is sourced from PubChem (CID 18177924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).