1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

C24H20ClNO2 — CID 87730068

IUPAC1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)/C=C\c2cc(Cl)ccc2N(C(C)=O)C3)cc1
InChIInChI=1S/C24H20ClNO2/c1-16(27)26-15-21-6-4-18(17-7-10-23(28-2)11-8-17)13-19(21)3-5-20-14-22(25)9-12-24(20)26/h3-14H,15H2,1-2H3/b5-3-
InChIKeyYQIGQRHHSLTFPM-HYXAFXHYSA-N
MW389.88 g/mol
LogP6.05
Rot. Bonds2

About 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 87730068) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID87730068
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Name1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)/C=C\c2cc(Cl)ccc2N(C(C)=O)C3)cc1
InChIInChI=1S/C24H20ClNO2/c1-16(27)26-15-21-6-4-18(17-7-10-23(28-2)11-8-17)13-19(21)3-5-20-14-22(25)9-12-24(20)26/h3-14H,15H2,1-2H3/b5-3-
InChIKeyYQIGQRHHSLTFPM-HYXAFXHYSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 56.05
H-Bond Donors ≤ 50
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-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 87730068) is 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is COc1ccc(-c2ccc3c(c2)/C=C\c2cc(Cl)ccc2N(C(C)=O)C3)cc1.
What is the InChIKey of 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is YQIGQRHHSLTFPM-HYXAFXHYSA-N. The full InChI is InChI=1S/C24H20ClNO2/c1-16(27)26-15-21-6-4-18(17-7-10-23(28-2)11-8-17)13-19(21)3-5-20-14-22(25)9-12-24(20)26/h3-14H,15H2,1-2H3/b5-3-.
What are the key properties of 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 389.88 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11Z)-2-chloro-9-(4-methoxyphenyl)-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 87730068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).