ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate

C25H21ClN2O4 — CID 139226195

IUPACethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N=C=Nc2ccc(Cl)cc2)OC2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C25H21ClN2O4/c1-2-31-25(30)23-21(16-7-4-3-5-8-16)22-19(29)9-6-10-20(22)32-24(23)28-15-27-18-13-11-17(26)12-14-18/h3-5,7-8,11-14,21H,2,6,9-10H2,1H3
InChIKeyGPIKJLZHQTUACW-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.74
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 139226195) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID139226195
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Nameethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N=C=Nc2ccc(Cl)cc2)OC2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C25H21ClN2O4/c1-2-31-25(30)23-21(16-7-4-3-5-8-16)22-19(29)9-6-10-20(22)32-24(23)28-15-27-18-13-11-17(26)12-14-18/h3-5,7-8,11-14,21H,2,6,9-10H2,1H3
InChIKeyGPIKJLZHQTUACW-UHFFFAOYSA-N
XLogP5.74
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate with MolForge

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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 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226206
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943951
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1045965
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
ethyl (4S)-2-amino-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 789837
ethyl (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 980883
ethyl 2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 42647808
(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 98535499
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 139226195) is ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N=C=Nc2ccc(Cl)cc2)OC2=C(C(=O)CCC2)C1c1ccccc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is GPIKJLZHQTUACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-2-31-25(30)23-21(16-7-4-3-5-8-16)22-19(29)9-6-10-20(22)32-24(23)28-15-27-18-13-11-17(26)12-14-18/h3-5,7-8,11-14,21H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)iminomethylideneamino]-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 139226195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).