1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone

C26H23ClO2 — CID 170293356

IUPAC1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCC(c1ccc(C)cc1Cl)=C2c1ccc(O)cc1
InChIInChI=1S/C26H23ClO2/c1-16-6-12-23(25(27)14-16)24-5-3-4-20-15-19(17(2)28)9-13-22(20)26(24)18-7-10-21(29)11-8-18/h6-15,29H,3-5H2,1-2H3
InChIKeyLXEOBZLRPVTKSQ-UHFFFAOYSA-N
MW402.92 g/mol
LogP6.85
Rot. Bonds3

About 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone

1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone (PubChem CID 170293356) has the molecular formula C26H23ClO2 and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
PubChem CID170293356
Molecular FormulaC26H23ClO2
Molecular Weight402.92 g/mol
Exact Mass402.14
IUPAC Name1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCC(c1ccc(C)cc1Cl)=C2c1ccc(O)cc1
InChIInChI=1S/C26H23ClO2/c1-16-6-12-23(25(27)14-16)24-5-3-4-20-15-19(17(2)28)9-13-22(20)26(24)18-7-10-21(29)11-8-18/h6-15,29H,3-5H2,1-2H3
InChIKeyLXEOBZLRPVTKSQ-UHFFFAOYSA-N
XLogP6.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
The IUPAC name of 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone (CID 170293356) is 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone.
What is the SMILES notation for 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
The canonical SMILES for 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone is CC(=O)c1ccc2c(c1)CCCC(c1ccc(C)cc1Cl)=C2c1ccc(O)cc1.
What is the InChIKey of 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
The InChIKey is LXEOBZLRPVTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO2/c1-16-6-12-23(25(27)14-16)24-5-3-4-20-15-19(17(2)28)9-13-22(20)26(24)18-7-10-21(29)11-8-18/h6-15,29H,3-5H2,1-2H3.
What are the key properties of 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone has a molecular weight of 402.92 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone is sourced from PubChem (CID 170293356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).