methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate

C25H21NO5 — CID 42100283

IUPACmethyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccc(C)cc1)OC2=O
InChIInChI=1S/C25H21NO5/c1-15-7-9-16(10-8-15)22-14-18-13-17(11-12-19(18)25(29)31-22)23(27)26-21-6-4-3-5-20(21)24(28)30-2/h3-13,22H,14H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyPNENUKVADBXNQA-QFIPXVFZSA-N
MW415.45 g/mol
LogP4.49
Rot. Bonds4

About methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate

methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate (PubChem CID 42100283) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
PubChem CID42100283
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namemethyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccc(C)cc1)OC2=O
InChIInChI=1S/C25H21NO5/c1-15-7-9-16(10-8-15)22-14-18-13-17(11-12-19(18)25(29)31-22)23(27)26-21-6-4-3-5-20(21)24(28)30-2/h3-13,22H,14H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyPNENUKVADBXNQA-QFIPXVFZSA-N
XLogP4.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42100272
methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
CID 4911192
(3R)-N-(2-fluorophenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860434
N-(2-fluorophenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 43845116
(3R)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 42497276
3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 17015467
ethyl 4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]benzoate
CID 7150460
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
(3S)-3-(4-fluorophenyl)-N-(3-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660641
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
N-(4-fluorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 4913378

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate (CID 42100283) is methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccc(C)cc1)OC2=O.
What is the InChIKey of methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
The InChIKey is PNENUKVADBXNQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21NO5/c1-15-7-9-16(10-8-15)22-14-18-13-17(11-12-19(18)25(29)31-22)23(27)26-21-6-4-3-5-20(21)24(28)30-2/h3-13,22H,14H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate?
methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-6-carbonyl]amino]benzoate is sourced from PubChem (CID 42100283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).