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

C26H24ClNO — CID 169239235

IUPAC1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1C)=C2c1ccc(N)cc1
InChIInChI=1S/C26H24ClNO/c1-16-14-21(27)9-13-23(16)25-5-3-4-20-15-19(17(2)29)8-12-24(20)26(25)18-6-10-22(28)11-7-18/h6-15H,3-5,28H2,1-2H3
InChIKeyUDWQRSJASYVSFN-UHFFFAOYSA-N
MW401.94 g/mol
LogP6.73
Rot. Bonds3

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

1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone (PubChem CID 169239235) has the molecular formula C26H24ClNO and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
PubChem CID169239235
Molecular FormulaC26H24ClNO
Molecular Weight401.94 g/mol
Exact Mass401.15
IUPAC Name1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1C)=C2c1ccc(N)cc1
InChIInChI=1S/C26H24ClNO/c1-16-14-21(27)9-13-23(16)25-5-3-4-20-15-19(17(2)29)8-12-24(20)26(25)18-6-10-22(28)11-7-18/h6-15H,3-5,28H2,1-2H3
InChIKeyUDWQRSJASYVSFN-UHFFFAOYSA-N
XLogP6.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
1-(4-aminophenyl)ethanone;5-chloro-2,3-dihydro-1H-indene
CID 155718260
1-[6-(4-chloro-2-hydroxyphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 170286561
methyl 6-(2,4-dichlorophenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 176849474
6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 176863851
5-chloro-2,3-dihydro-1H-indene;ethane;1-(4-methylphenyl)ethanone
CID 155718370
6-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54156435
4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile
CID 145352379
5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
CID 130357529
6-[4-chloro-2-(trifluoromethyl)phenyl]-5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262360
tert-butyl (3S)-3-[4-[6-(2,4-dichlorophenyl)-2-methoxycarbonyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]anilino]pyrrolidine-1-carboxylate
CID 175953281

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
The IUPAC name of 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone (CID 169239235) is 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone is CC(=O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1C)=C2c1ccc(N)cc1.
What is the InChIKey of 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
The InChIKey is UDWQRSJASYVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO/c1-16-14-21(27)9-13-23(16)25-5-3-4-20-15-19(17(2)29)8-12-24(20)26(25)18-6-10-22(28)11-7-18/h6-15H,3-5,28H2,1-2H3.
What are the key properties of 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone?
1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone has a molecular weight of 401.94 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone is sourced from PubChem (CID 169239235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).