ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate

C38H34N3O2P — CID 10393714

IUPACethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C)N=C=Nc1ccc(C)cc1
InChIInChI=1S/C38H34N3O2P/c1-4-43-38(42)37(40-28-39-32-23-20-29(2)21-24-32)27-31-26-33(25-22-30(31)3)41-44(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-27H,4H2,1-3H3/b37-27-
InChIKeyVYLHIYHOOWPVNF-QOSQFQCFSA-N
MW595.68 g/mol
LogP8.52
Rot. Bonds9

About ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate

ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate (PubChem CID 10393714) has the molecular formula C38H34N3O2P and a molecular weight of 595.68 g/mol. Its IUPAC name is ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate
PubChem CID10393714
Molecular FormulaC38H34N3O2P
Molecular Weight595.68 g/mol
Exact Mass595.24
IUPAC Nameethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C)N=C=Nc1ccc(C)cc1
InChIInChI=1S/C38H34N3O2P/c1-4-43-38(42)37(40-28-39-32-23-20-29(2)21-24-32)27-31-26-33(25-22-30(31)3)41-44(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-27H,4H2,1-3H3/b37-27-
InChIKeyVYLHIYHOOWPVNF-QOSQFQCFSA-N
XLogP8.52
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 58.52
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)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate (CID 10393714) is ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate is CCOC(=O)/C(=C/c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C)N=C=Nc1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate?
The InChIKey is VYLHIYHOOWPVNF-QOSQFQCFSA-N. The full InChI is InChI=1S/C38H34N3O2P/c1-4-43-38(42)37(40-28-39-32-23-20-29(2)21-24-32)27-31-26-33(25-22-30(31)3)41-44(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-27H,4H2,1-3H3/b37-27-.
What are the key properties of ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate?
ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate has a molecular weight of 595.68 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(4-methylphenyl)iminomethylideneamino]-3-[2-methyl-5-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10393714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).