ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate

C36H32N2O2P2 — CID 177444777

IUPACethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccncc1)N=P(C=CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H32N2O2P2/c1-2-40-36(39)35(29-30-23-25-37-26-24-30)38-42(33-19-11-5-12-20-33,34-21-13-6-14-22-34)28-27-41(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-29H,2H2,1H3/b28-27?,35-29+
InChIKeyNPHGDSDRTUSQSM-MBZPBQSRSA-N
MW586.61 g/mol
LogP7.44
Rot. Bonds10

About ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate

ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate (PubChem CID 177444777) has the molecular formula C36H32N2O2P2 and a molecular weight of 586.61 g/mol. Its IUPAC name is ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate
PubChem CID177444777
Molecular FormulaC36H32N2O2P2
Molecular Weight586.61 g/mol
Exact Mass586.19
IUPAC Nameethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccncc1)N=P(C=CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H32N2O2P2/c1-2-40-36(39)35(29-30-23-25-37-26-24-30)38-42(33-19-11-5-12-20-33,34-21-13-6-14-22-34)28-27-41(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-29H,2H2,1H3/b28-27?,35-29+
InChIKeyNPHGDSDRTUSQSM-MBZPBQSRSA-N
XLogP7.44
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
ethyl (E)-3-imidazo[1,2-a]pyridin-6-yl-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 10917988
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
ethyl (Z)-3-diphenylphosphanylprop-2-enoate
CID 10826890
ethyl (Z)-3-(2-prop-2-enoxyphenyl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 134869082
2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one
CID 70470901
(1Z,6Z)-2,6-diethoxy-1,7-dipyridin-4-ylhepta-1,6-dien-4-one
CID 70470896
ethyl (Z)-3-phenyl-2-trimethylstannylprop-2-enoate
CID 15881087
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
4-(2-ethoxyprop-1-enyl)pyridine
CID 70508094
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 10349359

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate (CID 177444777) is ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate is CCOC(=O)/C(=C\c1ccncc1)N=P(C=CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate?
The InChIKey is NPHGDSDRTUSQSM-MBZPBQSRSA-N. The full InChI is InChI=1S/C36H32N2O2P2/c1-2-40-36(39)35(29-30-23-25-37-26-24-30)38-42(33-19-11-5-12-20-33,34-21-13-6-14-22-34)28-27-41(31-15-7-3-8-16-31)32-17-9-4-10-18-32/h3-29H,2H2,1H3/b28-27?,35-29+.
What are the key properties of ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate?
ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate has a molecular weight of 586.61 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[[2-diphenylphosphanylethenyl(diphenyl)-λ5-phosphanylidene]amino]-3-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 177444777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).