(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid

C12H9ClFNO3 — CID 141306208

IUPAC(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid
SMILESN/C(=C\C(=O)/C=C/c1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C12H9ClFNO3/c13-8-3-1-7(10(14)5-8)2-4-9(16)6-11(15)12(17)18/h1-6H,15H2,(H,17,18)/b4-2+,11-6-
InChIKeyCUHXZMQVYAUARX-YPKFHECUSA-N
MW269.66 g/mol
LogP1.99
Rot. Bonds4

About (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid

(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid (PubChem CID 141306208) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid
PubChem CID141306208
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Name(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid
SMILESN/C(=C\C(=O)/C=C/c1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C12H9ClFNO3/c13-8-3-1-7(10(14)5-8)2-4-9(16)6-11(15)12(17)18/h1-6H,15H2,(H,17,18)/b4-2+,11-6-
InChIKeyCUHXZMQVYAUARX-YPKFHECUSA-N
XLogP1.99
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 51.99
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

(2Z)-2-(Acetylamino)-3-(4-chlorophenyl)acrylic acid
CID 5703256
(Z)-2-amino-4-(3-chloro-4-fluorophenyl)-4-oxobut-2-enoic acid
CID 44458624
(Z)-2-amino-4-(3-chlorophenyl)-4-oxobut-2-enoic acid
CID 44458752
(Z)-2-amino-4-(4-chlorophenyl)-4-oxobut-2-enoic acid
CID 44458589
2-Acetamido-3-(4-chlorophenyl)acrylic acid
CID 2740035
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxo-hexa-2,5-dienoic acid ethyl ester
CID 59612108
ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate
CID 67128483
Ethyl 2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate
CID 67128484
(Z)-3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid
CID 69001966
3-Amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid
CID 69003623
(Z)-2-azido-3-(2-chloro-3-fluorophenyl)prop-2-enoic acid
CID 130408922

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid?
The IUPAC name of (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid (CID 141306208) is (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid.
What is the SMILES notation for (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid?
The canonical SMILES for (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid is N/C(=C\C(=O)/C=C/c1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid?
The InChIKey is CUHXZMQVYAUARX-YPKFHECUSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c13-8-3-1-7(10(14)5-8)2-4-9(16)6-11(15)12(17)18/h1-6H,15H2,(H,17,18)/b4-2+,11-6-.
What are the key properties of (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid?
(2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid has a molecular weight of 269.66 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoic acid is sourced from PubChem (CID 141306208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).