2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

C24H28Cl2FNO7S — CID 18328362

IUPAC2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H28Cl2FNO7S/c1-4-34-9-10-35-24(32)16-8-6-5-7-15(16)22(30)28(21(29)13-25)19-12-20(17(26)11-18(19)27)36-14(2)23(31)33-3/h11-12,14H,4-10,13H2,1-3H3
InChIKeyBLXDSGZALDXSME-UHFFFAOYSA-N
MW564.46 g/mol
LogP4.68
Rot. Bonds11

About 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate

2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328362) has the molecular formula C24H28Cl2FNO7S and a molecular weight of 564.46 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328362
Molecular FormulaC24H28Cl2FNO7S
Molecular Weight564.46 g/mol
Exact Mass563.09
IUPAC Name2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C24H28Cl2FNO7S/c1-4-34-9-10-35-24(32)16-8-6-5-7-15(16)22(30)28(21(29)13-25)19-12-20(17(26)11-18(19)27)36-14(2)23(31)33-3/h11-12,14H,4-10,13H2,1-3H3
InChIKeyBLXDSGZALDXSME-UHFFFAOYSA-N
XLogP4.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847
methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 70165042
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 18979875
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 18328325
2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096764
2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096774
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
methyl 2-[2-chloro-4-fluoro-5-(pentanoylamino)phenyl]sulfanylpropanoate
CID 139701599
prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
CID 54565454

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328362) is 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is CCOCCOC(=O)C1=C(C(=O)N(C(=O)CCl)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is BLXDSGZALDXSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FNO7S/c1-4-34-9-10-35-24(32)16-8-6-5-7-15(16)22(30)28(21(29)13-25)19-12-20(17(26)11-18(19)27)36-14(2)23(31)33-3/h11-12,14H,4-10,13H2,1-3H3.
What are the key properties of 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate?
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 564.46 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).