(Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid

C12H10Cl2FNO3 — CID 86741528

IUPAC(Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(/Cl)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H10Cl2FNO3/c13-9(10(14)12(18)19)11(17)16-6-5-7-1-3-8(15)4-2-7/h1-4H,5-6H2,(H,16,17)(H,18,19)/b10-9-
InChIKeyBLCPRIHBRMTTAQ-KTKRTIGZSA-N
MW306.12 g/mol
LogP2.26
Rot. Bonds5

About (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid

(Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 86741528) has the molecular formula C12H10Cl2FNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID86741528
Molecular FormulaC12H10Cl2FNO3
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name(Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(/Cl)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C12H10Cl2FNO3/c13-9(10(14)12(18)19)11(17)16-6-5-7-1-3-8(15)4-2-7/h1-4H,5-6H2,(H,16,17)(H,18,19)/b10-9-
InChIKeyBLCPRIHBRMTTAQ-KTKRTIGZSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.26
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

N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
CID 112616592
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
N',N'-diethyl-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526117
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 26516329
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 134030150
2-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792833
1-[2-(4-fluorophenyl)ethyl]-3-(methoxymethyl)urea
CID 110675926
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N'-(2,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 7292792

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid (CID 86741528) is (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid is O=C(O)/C(Cl)=C(/Cl)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is BLCPRIHBRMTTAQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H10Cl2FNO3/c13-9(10(14)12(18)19)11(17)16-6-5-7-1-3-8(15)4-2-7/h1-4H,5-6H2,(H,16,17)(H,18,19)/b10-9-.
What are the key properties of (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid?
(Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 306.12 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-4-[2-(4-fluorophenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 86741528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).