ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

C37H32N3O4P — CID 10008924

IUPACethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H32N3O4P/c1-3-44-37(41)36(26-30-25-31(22-19-28(30)2)38-27-29-20-23-32(24-21-29)40(42)43)39-45(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-27H,3H2,1-2H3/b36-26-,38-27+
InChIKeyYFKCMBXKAGWWTJ-BHBJPRNDSA-N
MW613.65 g/mol
LogP7.74
Rot. Bonds10

About ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (PubChem CID 10008924) has the molecular formula C37H32N3O4P and a molecular weight of 613.65 g/mol. Its IUPAC name is ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
PubChem CID10008924
Molecular FormulaC37H32N3O4P
Molecular Weight613.65 g/mol
Exact Mass613.21
IUPAC Nameethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H32N3O4P/c1-3-44-37(41)36(26-30-25-31(22-19-28(30)2)38-27-29-20-23-32(24-21-29)40(42)43)39-45(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-27H,3H2,1-2H3/b36-26-,38-27+
InChIKeyYFKCMBXKAGWWTJ-BHBJPRNDSA-N
XLogP7.74
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (CID 10008924) is ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is CCOC(=O)/C(=C/c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The InChIKey is YFKCMBXKAGWWTJ-BHBJPRNDSA-N. The full InChI is InChI=1S/C37H32N3O4P/c1-3-44-37(41)36(26-30-25-31(22-19-28(30)2)38-27-29-20-23-32(24-21-29)40(42)43)39-45(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-27H,3H2,1-2H3/b36-26-,38-27+.
What are the key properties of ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate has a molecular weight of 613.65 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-methyl-5-[(4-nitrophenyl)methylideneamino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is sourced from PubChem (CID 10008924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).