2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid

C15H12ClNO4 — CID 4768027

IUPAC2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C15H12ClNO4/c1-9(18)17-13(15(19)20)8-10-6-7-14(21-10)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyITPDLADTGDSPDF-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.16
Rot. Bonds4

About 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid

2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 4768027) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
PubChem CID4768027
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C15H12ClNO4/c1-9(18)17-13(15(19)20)8-10-6-7-14(21-10)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyITPDLADTGDSPDF-UHFFFAOYSA-N
XLogP3.16
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-aminobenzoyl)amino]-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 76823927
N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 2873775
2-(2-chlorophenyl)-5-[(E)-2-methoxy-2-phenylethenyl]furan
CID 1483073
(Z)-2-benzamido-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoic acid
CID 6480681
(Z)-2-[(4-acetamidobenzoyl)amino]-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 10362945
3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-(furan-2-carbonylamino)prop-2-enoic acid
CID 4889065
N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2873599
[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]urea
CID 5412189
methyl N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 740775
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 947493
butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 15991140
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 45051055

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid (CID 4768027) is 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid is CC(=O)NC(=Cc1ccc(-c2ccccc2Cl)o1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is ITPDLADTGDSPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9(18)17-13(15(19)20)8-10-6-7-14(21-10)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid?
2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 305.72 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 4768027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).