dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate

C27H24ClNO7 — CID 4692182

About dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate (PubChem CID 4692182) has the molecular formula C27H24ClNO7 and a molecular weight of 509.94 g/mol. Its IUPAC name is dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate
• PubChem CID: 4692182
• Molecular Formula: C27H24ClNO7
• Molecular Weight: 509.94 g/mol
• Exact Mass: 509.12
• IUPAC Name: dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(NC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1
• InChI: InChI=1S/C27H24ClNO7/c1-33-24-14-17(6-12-23(24)36-16-18-4-9-20(28)10-5-18)7-13-25(30)29-22-15-19(26(31)34-2)8-11-21(22)27(32)35-3/h4-15H,16H2,1-3H3,(H,29,30)
• InChIKey: CBBLXLJYBDLONY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.94
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate (CID 4692182) is dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1.

What is the InChIKey of dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate?

The InChIKey is CBBLXLJYBDLONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO7/c1-33-24-14-17(6-12-23(24)36-16-18-4-9-20(28)10-5-18)7-13-25(30)29-22-15-19(26(31)34-2)8-11-21(22)27(32)35-3/h4-15H,16H2,1-3H3,(H,29,30).

What are the key properties of dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate?

dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate has a molecular weight of 509.94 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4692182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).