ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

C37H31ClN3O2P — CID 10348859

IUPACethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(Cl)cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H31ClN3O2P/c1-3-43-37(42)36(26-29-25-32(22-19-28(29)2)40-27-39-31-23-20-30(38)21-24-31)41-44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26H,3H2,1-2H3/b36-26-
InChIKeyWLEGJLAQZNZHNR-QYVLQNAGSA-N
MW616.10 g/mol
LogP8.87
Rot. Bonds9

About ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (PubChem CID 10348859) has the molecular formula C37H31ClN3O2P and a molecular weight of 616.10 g/mol. Its IUPAC name is ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
PubChem CID10348859
Molecular FormulaC37H31ClN3O2P
Molecular Weight616.10 g/mol
Exact Mass615.18
IUPAC Nameethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(Cl)cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H31ClN3O2P/c1-3-43-37(42)36(26-29-25-32(22-19-28(29)2)40-27-39-31-23-20-30(38)21-24-31)41-44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26H,3H2,1-2H3/b36-26-
InChIKeyWLEGJLAQZNZHNR-QYVLQNAGSA-N
XLogP8.87
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.10
LogP ≤ 58.87
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'}, {'alert_name': 'phosphor', '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-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (CID 10348859) is ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is CCOC(=O)/C(=C/c1cc(N=C=Nc2ccc(Cl)cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The InChIKey is WLEGJLAQZNZHNR-QYVLQNAGSA-N. The full InChI is InChI=1S/C37H31ClN3O2P/c1-3-43-37(42)36(26-29-25-32(22-19-28(29)2)40-27-39-31-23-20-30(38)21-24-31)41-44(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-26H,3H2,1-2H3/b36-26-.
What are the key properties of ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
ethyl (Z)-3-[5-[(4-chlorophenyl)iminomethylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate has a molecular weight of 616.10 g/mol, XLogP of 8.87, 9 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-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is sourced from PubChem (CID 10348859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).