3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid

C31H21BrO2 — CID 90681019

IUPAC3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Br)c1
InChIInChI=1S/C31H21BrO2/c32-30-20-25(31(33)34)15-14-24(30)13-11-21-12-16-28-26(22-7-3-1-4-8-22)17-18-27(29(28)19-21)23-9-5-2-6-10-23/h1-20H,(H,33,34)/b13-11+
InChIKeyITMMMWDPLKILDP-ACCUITESSA-N
MW505.41 g/mol
LogP8.80
Rot. Bonds5

About 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid

3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 90681019) has the molecular formula C31H21BrO2 and a molecular weight of 505.41 g/mol. Its IUPAC name is 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID90681019
Molecular FormulaC31H21BrO2
Molecular Weight505.41 g/mol
Exact Mass504.07
IUPAC Name3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Br)c1
InChIInChI=1S/C31H21BrO2/c32-30-20-25(31(33)34)15-14-24(30)13-11-21-12-16-28-26(22-7-3-1-4-8-22)17-18-27(29(28)19-21)23-9-5-2-6-10-23/h1-20H,(H,33,34)/b13-11+
InChIKeyITMMMWDPLKILDP-ACCUITESSA-N
XLogP8.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
1-Bromo-2-naphthoic acid
CID 88665
8-Bromo-1-naphthoic acid
CID 72873
4-Bromo-1-naphthoic acid
CID 282591
6-(1,2,3,4-Tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid
CID 135754
3',5',5',8',8'-Pentamethyl-5',6',7',8'-tetrahydro-[2,2'-binaphthalene]-6-carboxylic acid
CID 11740036
5-Methyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 44284813
3-Perylenecarboxylic acid
CID 10990114
3-(Naphthalen-2-yl)benzoic acid
CID 2760150
6-Bromo-2-naphthalenecarboxylic acid
CID 4549852
4-(3-Bromo-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 9801929

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid (CID 90681019) is 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccc3c(-c4ccccc4)ccc(-c4ccccc4)c3c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is ITMMMWDPLKILDP-ACCUITESSA-N. The full InChI is InChI=1S/C31H21BrO2/c32-30-20-25(31(33)34)15-14-24(30)13-11-21-12-16-28-26(22-7-3-1-4-8-22)17-18-27(29(28)19-21)23-9-5-2-6-10-23/h1-20H,(H,33,34)/b13-11+.
What are the key properties of 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid?
3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 505.41 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 90681019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).