2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid

C18H17NO4 — CID 161255029

IUPAC2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
SMILESNC(=O)CCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c19-17(21)10-9-12-5-7-13(8-6-12)11-16(20)14-3-1-2-4-15(14)18(22)23/h1-8H,9-11H2,(H2,19,21)(H,22,23)
InChIKeyVBUIDSPVXDPBPT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid

2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid (PubChem CID 161255029) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
PubChem CID161255029
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
SMILESNC(=O)CCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO4/c19-17(21)10-9-12-5-7-13(8-6-12)11-16(20)14-3-1-2-4-15(14)18(22)23/h1-8H,9-11H2,(H2,19,21)(H,22,23)
InChIKeyVBUIDSPVXDPBPT-UHFFFAOYSA-N
XLogP2.23
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
carbonic acid;3-phenylpropanamide
CID 174965682
3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
2-[2-[4-(2-hydroxyacetyl)phenyl]acetyl]benzoic acid
CID 148651840
carbanide;3-phenylpropanamide;yttrium
CID 160557542
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
hexanamide;phthalic acid
CID 159778698
2-[2-[3-(hydroxymethyl)phenyl]acetyl]benzoic acid
CID 153222498
[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid
CID 175476088
2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
CID 157251929

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid?
The IUPAC name of 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid (CID 161255029) is 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid?
The canonical SMILES for 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid is NC(=O)CCc1ccc(CC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid?
The InChIKey is VBUIDSPVXDPBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c19-17(21)10-9-12-5-7-13(8-6-12)11-16(20)14-3-1-2-4-15(14)18(22)23/h1-8H,9-11H2,(H2,19,21)(H,22,23).
What are the key properties of 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid?
2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid is sourced from PubChem (CID 161255029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).