1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

C27H27ClN2O5 — CID 154156364

About 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 154156364) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• PubChem CID: 154156364
• Molecular Formula: C27H27ClN2O5
• Molecular Weight: 494.98 g/mol
• Exact Mass: 494.16
• IUPAC Name: 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
• SMILES: COc1cc(NC=CC(=O)c2ccc(N)cc2)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1Cl
• InChI: InChI=1S/C27H27ClN2O5/c1-32-24-16-22(30-12-11-23(31)18-7-9-20(29)10-8-18)19(15-21(24)28)6-5-17-13-25(33-2)27(35-4)26(14-17)34-3/h5-16,30H,29H2,1-4H3
• InChIKey: HDVFIGTWZYCYSF-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 92.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The IUPAC name of 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 154156364) is 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

What is the SMILES notation for 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The canonical SMILES for 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1cc(NC=CC(=O)c2ccc(N)cc2)c(C=Cc2cc(OC)c(OC)c(OC)c2)cc1Cl.

What is the InChIKey of 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

The InChIKey is HDVFIGTWZYCYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-32-24-16-22(30-12-11-23(31)18-7-9-20(29)10-8-18)19(15-21(24)28)6-5-17-13-25(33-2)27(35-4)26(14-17)34-3/h5-16,30H,29H2,1-4H3.

What are the key properties of 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?

1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 494.98 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminophenyl)-3-[4-chloro-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 154156364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).