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

C31H34FNO3 — CID 11755204

IUPAC4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(NCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C31H34FNO3/c1-30(2)15-16-31(3,4)28-25(30)17-23(18-26(28)33-19-21-7-12-24(32)13-8-21)27(34)14-9-20-5-10-22(11-6-20)29(35)36/h5-14,17-18,27,33-34H,15-16,19H2,1-4H3,(H,35,36)/b14-9+
InChIKeyAUJHSTIOAYBLCG-NTEUORMPSA-N
MW487.62 g/mol
LogP7.23
Rot. Bonds7

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

4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 11755204) has the molecular formula C31H34FNO3 and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID11755204
Molecular FormulaC31H34FNO3
Molecular Weight487.62 g/mol
Exact Mass487.25
IUPAC Name4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(NCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C31H34FNO3/c1-30(2)15-16-31(3,4)28-25(30)17-23(18-26(28)33-19-21-7-12-24(32)13-8-21)27(34)14-9-20-5-10-22(11-6-20)29(35)36/h5-14,17-18,27,33-34H,15-16,19H2,1-4H3,(H,35,36)/b14-9+
InChIKeyAUJHSTIOAYBLCG-NTEUORMPSA-N
XLogP7.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 11755204) is 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CC1(C)CCC(C)(C)c2c(NCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is AUJHSTIOAYBLCG-NTEUORMPSA-N. The full InChI is InChI=1S/C31H34FNO3/c1-30(2)15-16-31(3,4)28-25(30)17-23(18-26(28)33-19-21-7-12-24(32)13-8-21)27(34)14-9-20-5-10-22(11-6-20)29(35)36/h5-14,17-18,27,33-34H,15-16,19H2,1-4H3,(H,35,36)/b14-9+.
What are the key properties of 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 487.62 g/mol, XLogP of 7.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(4-fluorophenyl)methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 11755204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).