4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid

C29H29FO4 — CID 69293932

IUPAC4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)CCCc2c(OCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C29H29FO4/c1-29(2)15-3-4-24-25(29)16-22(17-27(24)34-18-20-7-12-23(30)13-8-20)26(31)14-9-19-5-10-21(11-6-19)28(32)33/h5-14,16-17,26,31H,3-4,15,18H2,1-2H3,(H,32,33)/b14-9+
InChIKeyLJXOGDXUOJDCHJ-NTEUORMPSA-N
MW460.55 g/mol
LogP6.46
Rot. Bonds7

About 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid

4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 69293932) has the molecular formula C29H29FO4 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID69293932
Molecular FormulaC29H29FO4
Molecular Weight460.55 g/mol
Exact Mass460.20
IUPAC Name4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)CCCc2c(OCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C29H29FO4/c1-29(2)15-3-4-24-25(29)16-22(17-27(24)34-18-20-7-12-23(30)13-8-20)26(31)14-9-19-5-10-21(11-6-19)28(32)33/h5-14,16-17,26,31H,3-4,15,18H2,1-2H3,(H,32,33)/b14-9+
InChIKeyLJXOGDXUOJDCHJ-NTEUORMPSA-N
XLogP6.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 69293932) is 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CC1(C)CCCc2c(OCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is LJXOGDXUOJDCHJ-NTEUORMPSA-N. The full InChI is InChI=1S/C29H29FO4/c1-29(2)15-3-4-24-25(29)16-22(17-27(24)34-18-20-7-12-23(30)13-8-20)26(31)14-9-19-5-10-21(11-6-19)28(32)33/h5-14,16-17,26,31H,3-4,15,18H2,1-2H3,(H,32,33)/b14-9+.
What are the key properties of 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 460.55 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(4-fluorophenyl)methoxy]-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 69293932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).