ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

C32H30NO3P — CID 134869082

IUPACethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESC=CCOc1ccccc1/C=C(\N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C32H30NO3P/c1-3-24-36-31-23-15-14-16-26(31)25-30(32(34)35-4-2)33-37(27-17-8-5-9-18-27,28-19-10-6-11-20-28)29-21-12-7-13-22-29/h3,5-23,25H,1,4,24H2,2H3/b30-25-
InChIKeyKASYJXYHLPMLOA-JVCXMKTPSA-N
MW507.57 g/mol
LogP6.33
Rot. Bonds10

About ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (PubChem CID 134869082) has the molecular formula C32H30NO3P and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
PubChem CID134869082
Molecular FormulaC32H30NO3P
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Nameethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESC=CCOc1ccccc1/C=C(\N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C32H30NO3P/c1-3-24-36-31-23-15-14-16-26(31)25-30(32(34)35-4-2)33-37(27-17-8-5-9-18-27,28-19-10-6-11-20-28)29-21-12-7-13-22-29/h3,5-23,25H,1,4,24H2,2H3/b30-25-
InChIKeyKASYJXYHLPMLOA-JVCXMKTPSA-N
XLogP6.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-methyl-3-(2-prop-2-enoxyphenyl)prop-2-enoate
CID 15292046
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl (E,2Z)-2-methylsulfonylimino-4-(2-prop-2-enoxyphenyl)but-3-enoate
CID 10337147
ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 10349359
ethyl (E)-3-imidazo[1,2-a]pyridin-6-yl-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 10917988
(Z)-2-phenyl-3-(2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43352799
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
CID 102349287
2-(2-methylphenoxy)-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2251128
ethyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 4038214
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (CID 134869082) is ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is C=CCOc1ccccc1/C=C(\N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The InChIKey is KASYJXYHLPMLOA-JVCXMKTPSA-N. The full InChI is InChI=1S/C32H30NO3P/c1-3-24-36-31-23-15-14-16-26(31)25-30(32(34)35-4-2)33-37(27-17-8-5-9-18-27,28-19-10-6-11-20-28)29-21-12-7-13-22-29/h3,5-23,25H,1,4,24H2,2H3/b30-25-.
What are the key properties of ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate has a molecular weight of 507.57 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is sourced from PubChem (CID 134869082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).