6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C26H24O3 — CID 176863851

IUPAC6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1ccc(C2=C(c3cccc(O)c3)c3ccc(C(=O)O)cc3CCC2)c(C)c1
InChIInChI=1S/C26H24O3/c1-16-9-11-22(17(2)13-16)24-8-4-5-18-14-20(26(28)29)10-12-23(18)25(24)19-6-3-7-21(27)15-19/h3,6-7,9-15,27H,4-5,8H2,1-2H3,(H,28,29)
InChIKeyUVIYPRBVYDVFSR-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.00
Rot. Bonds3

About 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 176863851) has the molecular formula C26H24O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID176863851
Molecular FormulaC26H24O3
Molecular Weight384.48 g/mol
Exact Mass384.17
IUPAC Name6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCc1ccc(C2=C(c3cccc(O)c3)c3ccc(C(=O)O)cc3CCC2)c(C)c1
InChIInChI=1S/C26H24O3/c1-16-9-11-22(17(2)13-16)24-8-4-5-18-14-20(26(28)29)10-12-23(18)25(24)19-6-3-7-21(27)15-19/h3,6-7,9-15,27H,4-5,8H2,1-2H3,(H,28,29)
InChIKeyUVIYPRBVYDVFSR-UHFFFAOYSA-N
XLogP6.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 170293356
1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane
CID 169239236
3-(2,4-dimethylphenyl)phenol
CID 53218508
6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262503
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 169239629
1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 169239235
3-(2,4-dimethylphenyl)-4-hydroxybenzoic acid
CID 82293341
2-fluoro-6-[5-(4-hydroxyphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulen-6-yl]phenol
CID 156716310
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262563
3-[6-(2,4-dichlorophenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
CID 176863835
4-methylbenzoic acid;3-methylphenol
CID 159152247

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 176863851) is 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1ccc(C2=C(c3cccc(O)c3)c3ccc(C(=O)O)cc3CCC2)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is UVIYPRBVYDVFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3/c1-16-9-11-22(17(2)13-16)24-8-4-5-18-14-20(26(28)29)10-12-23(18)25(24)19-6-3-7-21(27)15-19/h3,6-7,9-15,27H,4-5,8H2,1-2H3,(H,28,29).
What are the key properties of 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 176863851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).