ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate

C33H26ClN3O2 — CID 10256512

IUPACethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(Cl)cc2)ccc1C)N=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26ClN3O2/c1-3-39-33(38)32(35-22-31(25-10-6-4-7-11-25)26-12-8-5-9-13-26)21-27-20-30(17-14-24(27)2)37-23-36-29-18-15-28(34)16-19-29/h4-21H,3H2,1-2H3/b32-21-
InChIKeyAJIUKFQTDANYGN-QXPFVDMISA-N
MW532.04 g/mol
LogP8.49
Rot. Bonds8

About ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate

ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate (PubChem CID 10256512) has the molecular formula C33H26ClN3O2 and a molecular weight of 532.04 g/mol. Its IUPAC name is ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate
PubChem CID10256512
Molecular FormulaC33H26ClN3O2
Molecular Weight532.04 g/mol
Exact Mass531.17
IUPAC Nameethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(Cl)cc2)ccc1C)N=C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26ClN3O2/c1-3-39-33(38)32(35-22-31(25-10-6-4-7-11-25)26-12-8-5-9-13-26)21-27-20-30(17-14-24(27)2)37-23-36-29-18-15-28(34)16-19-29/h4-21H,3H2,1-2H3/b32-21-
InChIKeyAJIUKFQTDANYGN-QXPFVDMISA-N
XLogP8.49
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate (CID 10256512) is ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate is CCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(Cl)cc2)ccc1C)N=C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate?
The InChIKey is AJIUKFQTDANYGN-QXPFVDMISA-N. The full InChI is InChI=1S/C33H26ClN3O2/c1-3-39-33(38)32(35-22-31(25-10-6-4-7-11-25)26-12-8-5-9-13-26)21-27-20-30(17-14-24(27)2)37-23-36-29-18-15-28(34)16-19-29/h4-21H,3H2,1-2H3/b32-21-.
What are the key properties of ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate?
ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate has a molecular weight of 532.04 g/mol, XLogP of 8.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-(2,2-diphenylethenylideneamino)prop-2-enoate is sourced from PubChem (CID 10256512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).