1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

C28H27ClFNO6 — CID 123368502

About 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (PubChem CID 123368502) has the molecular formula C28H27ClFNO6 and a molecular weight of 527.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
• PubChem CID: 123368502
• Molecular Formula: C28H27ClFNO6
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.15
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
• SMILES: COc1ccc(C(=O)C/C=N/c2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc(F)c2OC)cc1Cl
• InChI: InChI=1S/C28H27ClFNO6/c1-33-24-9-8-19(16-20(24)29)23(32)10-11-31-22-13-17(12-21(30)27(22)36-4)6-7-18-14-25(34-2)28(37-5)26(15-18)35-3/h6-9,11-16H,10H2,1-5H3/b7-6-,31-11+
• InChIKey: LMNKZTVWBBVAMT-VKKWBCGJSA-N
• XLogP: 6.67
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (CID 123368502) is 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.

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

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is COc1ccc(C(=O)C/C=N/c2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc(F)c2OC)cc1Cl.

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

The InChIKey is LMNKZTVWBBVAMT-VKKWBCGJSA-N. The full InChI is InChI=1S/C28H27ClFNO6/c1-33-24-9-8-19(16-20(24)29)23(32)10-11-31-22-13-17(12-21(30)27(22)36-4)6-7-18-14-25(34-2)28(37-5)26(15-18)35-3/h6-9,11-16H,10H2,1-5H3/b7-6-,31-11+.

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

1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one has a molecular weight of 527.98 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is sourced from PubChem (CID 123368502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).