ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate

C25H21NO5 — CID 7150460

IUPACethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1
InChIInChI=1S/C25H21NO5/c1-2-30-24(28)17-8-11-20(12-9-17)26-23(27)18-10-13-21-19(14-18)15-22(31-25(21)29)16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyZPIGFQPHLRRPSV-JOCHJYFZSA-N
MW415.45 g/mol
LogP4.57
Rot. Bonds5

About ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate

ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate (PubChem CID 7150460) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
PubChem CID7150460
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Nameethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1
InChIInChI=1S/C25H21NO5/c1-2-30-24(28)17-8-11-20(12-9-17)26-23(27)18-10-13-21-19(14-18)15-22(31-25(21)29)16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,26,27)/t22-/m1/s1
InChIKeyZPIGFQPHLRRPSV-JOCHJYFZSA-N
XLogP4.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378
(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027155
(3R)-N-(2-ethoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7463702
(3R)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42107404
(3S)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42107405
(3R)-N-(2,3-dihydro-1H-inden-5-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8023393
N-[3-(methylcarbamoyl)phenyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18208642
ethyl (6R)-6-methyl-2-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42496982
1-oxo-N-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 166187306
(3S)-N-(2-ethyl-4-oxo-1H-quinolin-6-yl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97259994
1-oxo-3-phenyl-N-(3-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 42920014

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate (CID 7150460) is ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1.
What is the InChIKey of ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
The InChIKey is ZPIGFQPHLRRPSV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21NO5/c1-2-30-24(28)17-8-11-20(12-9-17)26-23(27)18-10-13-21-19(14-18)15-22(31-25(21)29)16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,26,27)/t22-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate is sourced from PubChem (CID 7150460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).