2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid

C19H20Cl2FNO6 — CID 19096764

IUPAC2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCCOCOc1cc(N(C(=O)CCl)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C19H20Cl2FNO6/c1-2-28-10-29-16-8-15(14(22)7-13(16)21)23(17(24)9-20)18(25)11-5-3-4-6-12(11)19(26)27/h7-8H,2-6,9-10H2,1H3,(H,26,27)
InChIKeyNZAYXCSTMLAAJI-UHFFFAOYSA-N
MW448.27 g/mol
LogP3.91
Rot. Bonds8

About 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid

2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 19096764) has the molecular formula C19H20Cl2FNO6 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID19096764
Molecular FormulaC19H20Cl2FNO6
Molecular Weight448.27 g/mol
Exact Mass447.07
IUPAC Name2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCCOCOc1cc(N(C(=O)CCl)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl
InChIInChI=1S/C19H20Cl2FNO6/c1-2-28-10-29-16-8-15(14(22)7-13(16)21)23(17(24)9-20)18(25)11-5-3-4-6-12(11)19(26)27/h7-8H,2-6,9-10H2,1H3,(H,26,27)
InChIKeyNZAYXCSTMLAAJI-UHFFFAOYSA-N
XLogP3.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096774
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328362
2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
CID 18328197
2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979875
prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
CID 54565454
ethoxymethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]carbamoyl]cyclohexene-1-carboxylate
CID 70163353
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
methyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54141904
prop-2-enyl 2-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 54391544
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid (CID 19096764) is 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid is CCOCOc1cc(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-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is NZAYXCSTMLAAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FNO6/c1-2-28-10-29-16-8-15(14(22)7-13(16)21)23(17(24)9-20)18(25)11-5-3-4-6-12(11)19(26)27/h7-8H,2-6,9-10H2,1H3,(H,26,27).
What are the key properties of 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 448.27 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 19096764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).