ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate

C36H31N2O6P — CID 139226206

IUPACethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)OC2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C36H31N2O6P/c1-2-43-36(40)34-32(25-14-12-15-26(24-25)38(41)42)33-30(39)22-13-23-31(33)44-35(34)37-45(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29/h3-12,14-21,24,32H,2,13,22-23H2,1H3
InChIKeyKDYHWJSUSPVXBK-UHFFFAOYSA-N
MW618.63 g/mol
LogP6.67
Rot. Bonds8

About ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 139226206) has the molecular formula C36H31N2O6P and a molecular weight of 618.63 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID139226206
Molecular FormulaC36H31N2O6P
Molecular Weight618.63 g/mol
Exact Mass618.19
IUPAC Nameethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)OC2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C36H31N2O6P/c1-2-43-36(40)34-32(25-14-12-15-26(24-25)38(41)42)33-30(39)22-13-23-31(33)44-35(34)37-45(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29/h3-12,14-21,24,32H,2,13,22-23H2,1H3
InChIKeyKDYHWJSUSPVXBK-UHFFFAOYSA-N
XLogP6.67
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226195
(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one
CID 27878902
6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
CID 132574975
[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1268600
oxolan-2-ylmethyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864929
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
diethyl (1R,7S)-3,9-diamino-1,7-bis(3-nitrophenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarboxylate
CID 139068029
ethyl 2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
CID 10322052
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1045965
diethyl (2R)-3-benzoyl-2-(3-nitrophenyl)-1,2-dihydropyrrole-5,5-dicarboxylate
CID 141275279
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 139226206) is ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)OC2=C(C(=O)CCC2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is KDYHWJSUSPVXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O6P/c1-2-43-36(40)34-32(25-14-12-15-26(24-25)38(41)42)33-30(39)22-13-23-31(33)44-35(34)37-45(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29/h3-12,14-21,24,32H,2,13,22-23H2,1H3.
What are the key properties of ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 618.63 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 139226206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).