2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid

C19H18Cl2FNO7 — CID 19096774

IUPAC2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)COc1cc(N(C(=O)CCl)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C19H18Cl2FNO7/c1-29-17(25)9-30-15-7-14(13(22)6-12(15)21)23(16(24)8-20)18(26)10-4-2-3-5-11(10)19(27)28/h6-7H,2-5,8-9H2,1H3,(H,27,28)
InChIKeyALMLJJZNDDTHKD-UHFFFAOYSA-N
MW462.26 g/mol
LogP3.08
Rot. Bonds7

About 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 19096774) has the molecular formula C19H18Cl2FNO7 and a molecular weight of 462.26 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID19096774
Molecular FormulaC19H18Cl2FNO7
Molecular Weight462.26 g/mol
Exact Mass461.04
IUPAC Name2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCOC(=O)COc1cc(N(C(=O)CCl)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C19H18Cl2FNO7/c1-29-17(25)9-30-15-7-14(13(22)6-12(15)21)23(16(24)8-20)18(26)10-4-2-3-5-11(10)19(27)28/h6-7H,2-5,8-9H2,1H3,(H,27,28)
InChIKeyALMLJJZNDDTHKD-UHFFFAOYSA-N
XLogP3.08
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096764
2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328362
methyl 5-[[4-chloro-2-fluoro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
CID 18328349
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847
2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
CID 18328197
2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]thiophene-3-carboxylic acid
CID 15056653
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979875
methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54141904
methyl 5-[[2,4-dichloro-N-[2-(2-methoxyethoxycarbonyl)cyclohexene-1-carbonyl]-5-(2-methoxy-2-oxoethoxy)anilino]methyl]pyridine-3-carboxylate
CID 18979848
prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
CID 54565454
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 19096774) is 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid is COC(=O)COc1cc(N(C(=O)CCl)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl.
What is the InChIKey of 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is ALMLJJZNDDTHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO7/c1-29-17(25)9-30-15-7-14(13(22)6-12(15)21)23(16(24)8-20)18(26)10-4-2-3-5-11(10)19(27)28/h6-7H,2-5,8-9H2,1H3,(H,27,28).
What are the key properties of 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 462.26 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 19096774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).