[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

C31H29ClN2O6 — CID 19185082

About [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 19185082) has the molecular formula C31H29ClN2O6 and a molecular weight of 561.03 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 19185082
• Molecular Formula: C31H29ClN2O6
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.17
• IUPAC Name: [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
• SMILES: CCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)c1
• InChI: InChI=1S/C31H29ClN2O6/c1-4-15-34-31(36)24(19-33)16-23-8-13-27(29(18-23)38-3)40-30(35)14-9-21-7-12-26(28(17-21)37-2)39-20-22-5-10-25(32)11-6-22/h5-14,16-18H,4,15,20H2,1-3H3,(H,34,36)/b14-9+,24-16+
• InChIKey: GRIAXSHBWWYTGK-UBXJNSBZSA-N
• XLogP: 5.99
• TPSA: 106.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate (CID 19185082) is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is CCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)c1.

What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?

The InChIKey is GRIAXSHBWWYTGK-UBXJNSBZSA-N. The full InChI is InChI=1S/C31H29ClN2O6/c1-4-15-34-31(36)24(19-33)16-23-8-13-27(29(18-23)38-3)40-30(35)14-9-21-7-12-26(28(17-21)37-2)39-20-22-5-10-25(32)11-6-22/h5-14,16-18H,4,15,20H2,1-3H3,(H,34,36)/b14-9+,24-16+.

What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate?

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 561.03 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 19185082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).