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

C29H28O3 — CID 10342313

IUPAC4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1
InChIInChI=1S/C29H28O3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18,27,30H,17H2,1-3H3,(H,31,32)/b15-8+
InChIKeyAVLJAELXNLCNBA-OVCLIPMQSA-N
MW424.54 g/mol
LogP6.55
Rot. Bonds5

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

4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 10342313) has the molecular formula C29H28O3 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID10342313
Molecular FormulaC29H28O3
Molecular Weight424.54 g/mol
Exact Mass424.20
IUPAC Name4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3cc(C(O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1
InChIInChI=1S/C29H28O3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18,27,30H,17H2,1-3H3,(H,31,32)/b15-8+
InChIKeyAVLJAELXNLCNBA-OVCLIPMQSA-N
XLogP6.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 10342313) is 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is Cc1ccc(C2=CCC(C)(C)c3cc(C(O)/C=C/c4ccc(C(=O)O)cc4)ccc32)cc1.
What is the InChIKey of 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is AVLJAELXNLCNBA-OVCLIPMQSA-N. The full InChI is InChI=1S/C29H28O3/c1-19-4-9-21(10-5-19)24-16-17-29(2,3)26-18-23(13-14-25(24)26)27(30)15-8-20-6-11-22(12-7-20)28(31)32/h4-16,18,27,30H,17H2,1-3H3,(H,31,32)/b15-8+.
What are the key properties of 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 10342313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).