[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C31H24N2O5 — CID 23802633

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C31H24N2O5/c1-33-29(28(21-10-4-2-5-11-21)25-14-8-9-15-26(25)30(33)35)31(36)37-20-27(34)32-22-16-18-24(19-17-22)38-23-12-6-3-7-13-23/h2-19H,20H2,1H3,(H,32,34)
InChIKeySIXZYYQUZOJOJR-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.79
Rot. Bonds7

About [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23802633) has the molecular formula C31H24N2O5 and a molecular weight of 504.54 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23802633
Molecular FormulaC31H24N2O5
Molecular Weight504.54 g/mol
Exact Mass504.17
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C31H24N2O5/c1-33-29(28(21-10-4-2-5-11-21)25-14-8-9-15-26(25)30(33)35)31(36)37-20-27(34)32-22-16-18-24(19-17-22)38-23-12-6-3-7-13-23/h2-19H,20H2,1H3,(H,32,34)
InChIKeySIXZYYQUZOJOJR-UHFFFAOYSA-N
XLogP5.79
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate with MolForge

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606
[2-(benzylamino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23859972
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802577
[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744378
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744608
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773459
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 25043741
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23802633) is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is Cn1c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is SIXZYYQUZOJOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O5/c1-33-29(28(21-10-4-2-5-11-21)25-14-8-9-15-26(25)30(33)35)31(36)37-20-27(34)32-22-16-18-24(19-17-22)38-23-12-6-3-7-13-23/h2-19H,20H2,1H3,(H,32,34).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23802633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).