2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid

C12H10Cl2FNO3 — CID 79262329

IUPAC2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FNO3/c1-2-3-16(6-11(17)18)12(19)7-4-10(15)9(14)5-8(7)13/h2,4-5H,1,3,6H2,(H,17,18)
InChIKeyZEWIFEOPLZZODA-UHFFFAOYSA-N
MW306.12 g/mol
LogP2.85
Rot. Bonds5

About 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid

2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 79262329) has the molecular formula C12H10Cl2FNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
PubChem CID79262329
Molecular FormulaC12H10Cl2FNO3
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2FNO3/c1-2-3-16(6-11(17)18)12(19)7-4-10(15)9(14)5-8(7)13/h2,4-5H,1,3,6H2,(H,17,18)
InChIKeyZEWIFEOPLZZODA-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 81454566
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189
2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 82782290
2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
2-[(5-chloro-2-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79277035
2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990
2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
CID 107729428
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid
CID 79264345

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid (CID 79262329) is 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is ZEWIFEOPLZZODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FNO3/c1-2-3-16(6-11(17)18)12(19)7-4-10(15)9(14)5-8(7)13/h2,4-5H,1,3,6H2,(H,17,18).
What are the key properties of 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid?
2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid has a molecular weight of 306.12 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79262329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).