3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid

C15H13NO3 — CID 139970966

IUPAC3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C15H13NO3/c1-10(9-14(17)18)15(19)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,1,9H2,(H,16,19)(H,17,18)
InChIKeySCTXKINWYTUJIE-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.81
Rot. Bonds4

About 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid

3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid (PubChem CID 139970966) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid
PubChem CID139970966
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C15H13NO3/c1-10(9-14(17)18)15(19)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,1,9H2,(H,16,19)(H,17,18)
InChIKeySCTXKINWYTUJIE-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
N-(3-hydroxypropyl)-N'-naphthalen-1-yloxamide
CID 3102414
naphthalen-1-ylurea;hydrochloride
CID 141142203
N'-naphthalen-1-yl-N-(2-propan-2-ylphenyl)oxamide
CID 108500558
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
3-fluoro-N-naphthalen-1-ylpropanamide
CID 67224476
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
N-(2,2-dimethoxyethyl)-N'-naphthalen-1-yloxamide
CID 108528052
N'-(4-aminophenyl)-N-naphthalen-1-yl-N'-phenyloxamide
CID 108525369
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid (CID 139970966) is 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid?
The InChIKey is SCTXKINWYTUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-10(9-14(17)18)15(19)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,1,9H2,(H,16,19)(H,17,18).
What are the key properties of 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid?
3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid has a molecular weight of 255.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 139970966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).