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

C38H32N3O2P — CID 10348458

IUPACethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(/N=C/c2ccc(C#N)cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N3O2P/c1-3-43-38(42)37(26-32-25-33(24-19-29(32)2)40-28-31-22-20-30(27-39)21-23-31)41-44(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-26,28H,3H2,1-2H3/b37-26-,40-28+
InChIKeyIHIQPHOOKDWVFR-UXINANGISA-N
MW593.67 g/mol
LogP7.70
Rot. Bonds9

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

ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (PubChem CID 10348458) has the molecular formula C38H32N3O2P and a molecular weight of 593.67 g/mol. Its IUPAC name is ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
PubChem CID10348458
Molecular FormulaC38H32N3O2P
Molecular Weight593.67 g/mol
Exact Mass593.22
IUPAC Nameethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(/N=C/c2ccc(C#N)cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H32N3O2P/c1-3-43-38(42)37(26-32-25-33(24-19-29(32)2)40-28-31-22-20-30(27-39)21-23-31)41-44(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-26,28H,3H2,1-2H3/b37-26-,40-28+
InChIKeyIHIQPHOOKDWVFR-UXINANGISA-N
XLogP7.70
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 57.70
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-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (CID 10348458) is ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is CCOC(=O)/C(=C/c1cc(/N=C/c2ccc(C#N)cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The InChIKey is IHIQPHOOKDWVFR-UXINANGISA-N. The full InChI is InChI=1S/C38H32N3O2P/c1-3-43-38(42)37(26-32-25-33(24-19-29(32)2)40-28-31-22-20-30(27-39)21-23-31)41-44(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-26,28H,3H2,1-2H3/b37-26-,40-28+.
What are the key properties of ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
ethyl (Z)-3-[5-[(4-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate has a molecular weight of 593.67 g/mol, XLogP of 7.70, 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-cyanophenyl)methylideneamino]-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is sourced from PubChem (CID 10348458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).