4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate

C27H25N2O4- — CID 86633660

IUPAC4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C27H26N2O4/c1-27(2,25(31)32)15-24(30)20-9-7-18(8-10-20)19-11-13-23(14-12-19)28-26(33)29-16-21-5-3-4-6-22(21)17-29/h3-14H,15-17H2,1-2H3,(H,28,33)(H,31,32)/p-1
InChIKeyGXKJNQPBRSHLJU-UHFFFAOYSA-M
MW441.51 g/mol
LogP4.25
Rot. Bonds6

About 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate

4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate (PubChem CID 86633660) has the molecular formula C27H25N2O4- and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate
PubChem CID86633660
Molecular FormulaC27H25N2O4-
Molecular Weight441.51 g/mol
Exact Mass441.18
IUPAC Name4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C27H26N2O4/c1-27(2,25(31)32)15-24(30)20-9-7-18(8-10-20)19-11-13-23(14-12-19)28-26(33)29-16-21-5-3-4-6-22(21)17-29/h3-14H,15-17H2,1-2H3,(H,28,33)(H,31,32)/p-1
InChIKeyGXKJNQPBRSHLJU-UHFFFAOYSA-M
XLogP4.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-[(2,6-dimethylmorpholine-4-carbonyl)amino]phenyl]phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 70987635
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 86665076
N-(4-formylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 86665079
N-(4-cyclohexylphenyl)-1,3-dihydroisoindole-2-carboxamide;ethane
CID 176960927
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-[4-[2-(2-hydroxy-2-methylpropanoyl)-1,2,3,6-tetrahydropyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 123692425
N-[4-[2-(azepan-1-yl)ethylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573235
2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid
CID 143314249
N-[4-[(2-methyloxolan-2-yl)methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573238
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate (CID 86633660) is 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate is CC(C)(CC(=O)c1ccc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1)C(=O)[O-].
What is the InChIKey of 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate?
The InChIKey is GXKJNQPBRSHLJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26N2O4/c1-27(2,25(31)32)15-24(30)20-9-7-18(8-10-20)19-11-13-23(14-12-19)28-26(33)29-16-21-5-3-4-6-22(21)17-29/h3-14H,15-17H2,1-2H3,(H,28,33)(H,31,32)/p-1.
What are the key properties of 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate?
4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate has a molecular weight of 441.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-dihydroisoindole-2-carbonylamino)phenyl]phenyl]-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 86633660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).