2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid

C14H13Cl2NO3 — CID 76954378

IUPAC2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H13Cl2NO3/c15-10-5-3-8(11(16)7-10)4-6-12(18)17-13(14(19)20)9-1-2-9/h3-7,9,13H,1-2H2,(H,17,18)(H,19,20)
InChIKeyBFEDLGHQYFLZOY-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.99
Rot. Bonds5

About 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid

2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid (PubChem CID 76954378) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
PubChem CID76954378
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H13Cl2NO3/c15-10-5-3-8(11(16)7-10)4-6-12(18)17-13(14(19)20)9-1-2-9/h3-7,9,13H,1-2H2,(H,17,18)(H,19,20)
InChIKeyBFEDLGHQYFLZOY-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.99
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

(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822045
(E)-N-cyclooctyl-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6042674
(E)-N-cycloheptyl-3-(2,4-dichlorophenyl)prop-2-enamide
CID 895594
2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
CID 76954414
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 6082811
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
2-cyclopropyl-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetic acid
CID 55108577
2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid
CID 119213243
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid (CID 76954378) is 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid is O=C(C=Cc1ccc(Cl)cc1Cl)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
The InChIKey is BFEDLGHQYFLZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c15-10-5-3-8(11(16)7-10)4-6-12(18)17-13(14(19)20)9-1-2-9/h3-7,9,13H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid?
2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid has a molecular weight of 314.17 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid is sourced from PubChem (CID 76954378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).