(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate

C24H19NO5 — CID 43027155

IUPAC(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O)Nc1ccccc1
InChIInChI=1S/C24H19NO5/c26-22(25-19-9-5-2-6-10-19)15-29-23(27)17-11-12-20-18(13-17)14-21(30-24(20)28)16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H,25,26)
InChIKeyMLIPKISBZFHGMU-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.94
Rot. Bonds5

About (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate

(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate (PubChem CID 43027155) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
PubChem CID43027155
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O)Nc1ccccc1
InChIInChI=1S/C24H19NO5/c26-22(25-19-9-5-2-6-10-19)15-29-23(27)17-11-12-20-18(13-17)14-21(30-24(20)28)16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H,25,26)
InChIKeyMLIPKISBZFHGMU-UHFFFAOYSA-N
XLogP3.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027166
[2-(2-ethoxyanilino)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027151
(3R)-N-(4-hydroxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 97315472
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate
CID 43027175
1-oxo-3-phenyl-N-(3-sulfamoylphenyl)-3,4-dihydroisochromene-6-carboxamide
CID 42920014
(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide
CID 98450616
(3R)-N-(6-methoxy-3-pyridinyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 92519297
methyl 4,5-dimethoxy-2-[(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)amino]benzoate
CID 4911192
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
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
(3R)-N-benzyl-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51860442
(3R)-N-[2-(4-methoxyphenoxy)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 40717999

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate (CID 43027155) is (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)CC(c1ccccc1)OC2=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
The InChIKey is MLIPKISBZFHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c26-22(25-19-9-5-2-6-10-19)15-29-23(27)17-11-12-20-18(13-17)14-21(30-24(20)28)16-7-3-1-4-8-16/h1-13,21H,14-15H2,(H,25,26).
What are the key properties of (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate?
(2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxylate is sourced from PubChem (CID 43027155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).