3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one

C27H25Cl2NO5 — CID 123872736

About 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one

3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one (PubChem CID 123872736) has the molecular formula C27H25Cl2NO5 and a molecular weight of 514.41 g/mol. Its IUPAC name is 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one
• PubChem CID: 123872736
• Molecular Formula: C27H25Cl2NO5
• Molecular Weight: 514.41 g/mol
• Exact Mass: 513.11
• IUPAC Name: 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one
• SMILES: COc1cc(/C=C\c2cc(Cl)c(OC)c(/N=C/CC(=O)c3ccc(Cl)cc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H25Cl2NO5/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(29)26(34-3)22(14-17)30-12-11-23(31)19-7-9-20(28)10-8-19/h5-10,12-16H,11H2,1-4H3/b6-5-,30-12+
• InChIKey: AREXPBREXRGPDT-AODDTJMASA-N
• XLogP: 7.17
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one?

The IUPAC name of 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one (CID 123872736) is 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one.

What is the SMILES notation for 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one?

The canonical SMILES for 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one is COc1cc(/C=C\c2cc(Cl)c(OC)c(/N=C/CC(=O)c3ccc(Cl)cc3)c2)cc(OC)c1OC.

What is the InChIKey of 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one?

The InChIKey is AREXPBREXRGPDT-AODDTJMASA-N. The full InChI is InChI=1S/C27H25Cl2NO5/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(29)26(34-3)22(14-17)30-12-11-23(31)19-7-9-20(28)10-8-19/h5-10,12-16H,11H2,1-4H3/b6-5-,30-12+.

What are the key properties of 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one?

3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one has a molecular weight of 514.41 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 123872736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).