3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C21H17NO3 — CID 2766024

IUPAC3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc2ccccc12)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H17NO3/c23-20(24)12-19(18-11-5-8-14-6-1-3-9-16(14)18)22-13-15-7-2-4-10-17(15)21(22)25/h1-11,19H,12-13H2,(H,23,24)
InChIKeyRBFUKUAUBFQAIK-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.01
Rot. Bonds4

About 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 2766024) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID2766024
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1cccc2ccccc12)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H17NO3/c23-20(24)12-19(18-11-5-8-14-6-1-3-9-16(14)18)22-13-15-7-2-4-10-17(15)21(22)25/h1-11,19H,12-13H2,(H,23,24)
InChIKeyRBFUKUAUBFQAIK-UHFFFAOYSA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16226845
(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 5309580
(R)-2-(1-oxoisoindolin-2-yl)-2-phenylacetic acid
CID 5308032
(1s,2r)-2-{[(1s)-5-Methyl-1-[(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
CID 72771092
3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
3-(2,4-difluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2768470
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2827750
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
1-(naphthalene-1-carbonyl)piperidine-4-carboxylic Acid
CID 7131654
2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2764374
(2R)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 6934209

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 2766024) is 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)CC(c1cccc2ccccc12)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is RBFUKUAUBFQAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c23-20(24)12-19(18-11-5-8-14-6-1-3-9-16(14)18)22-13-15-7-2-4-10-17(15)21(22)25/h1-11,19H,12-13H2,(H,23,24).
What are the key properties of 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 2766024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).