2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid

C15H17Cl2NO3 — CID 79813497

IUPAC2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C=Cc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C15H17Cl2NO3/c1-3-15(4-2,14(20)21)18-12(19)9-8-10-6-5-7-11(16)13(10)17/h5-9H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySJBLKPDZEMYOSQ-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.77
Rot. Bonds6

About 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid

2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid (PubChem CID 79813497) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
PubChem CID79813497
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C=Cc1cccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C15H17Cl2NO3/c1-3-15(4-2,14(20)21)18-12(19)9-8-10-6-5-7-11(16)13(10)17/h5-9H,3-4H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySJBLKPDZEMYOSQ-UHFFFAOYSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972941
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
CID 112746556
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396
3-(2,3-dichlorophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109926
3-(2,3-dichlorophenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75616541
(E)-3-(2,3-dichlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 127031291
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719
3-(2,3-dichlorophenyl)-N-(2,6-difluorophenyl)prop-2-enamide
CID 76859976
3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945960
(E)-N-cyclopentyloxy-3-(2,3-dichlorophenyl)prop-2-enamide
CID 83202100

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid (CID 79813497) is 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)C=Cc1cccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid?
The InChIKey is SJBLKPDZEMYOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-3-15(4-2,14(20)21)18-12(19)9-8-10-6-5-7-11(16)13(10)17/h5-9H,3-4H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid?
2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid has a molecular weight of 330.21 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79813497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).