propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate

C30H33ClFNO6S — CID 18328281

IUPACpropyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OCCC)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C30H33ClFNO6S/c1-3-5-16-38-27(34)19-40-26-18-25(24(32)17-23(26)31)33(28(35)20-11-7-6-8-12-20)29(36)21-13-9-10-14-22(21)30(37)39-15-4-2/h6-8,11-12,17-18H,3-5,9-10,13-16,19H2,1-2H3
InChIKeyMZRPUTJXERUOPZ-UHFFFAOYSA-N
MW590.11 g/mol
LogP6.91
Rot. Bonds12

About propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate

propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328281) has the molecular formula C30H33ClFNO6S and a molecular weight of 590.11 g/mol. Its IUPAC name is propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328281
Molecular FormulaC30H33ClFNO6S
Molecular Weight590.11 g/mol
Exact Mass589.17
IUPAC Namepropyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OCCC)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C30H33ClFNO6S/c1-3-5-16-38-27(34)19-40-26-18-25(24(32)17-23(26)31)33(28(35)20-11-7-6-8-12-20)29(36)21-13-9-10-14-22(21)30(37)39-15-4-2/h6-8,11-12,17-18H,3-5,9-10,13-16,19H2,1-2H3
InChIKeyMZRPUTJXERUOPZ-UHFFFAOYSA-N
XLogP6.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.11
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate with MolForge

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Related Compounds

2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
propan-2-yl 2-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 18328325
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979847
butyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 22073128
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
butyl 2-(3-chloro-4-fluorophenyl)sulfanylacetate
CID 54943154
pentyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70165027
butyl 4-chloro-3-fluorobenzoate
CID 107989502
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate (CID 18328281) is propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate is CCCCOC(=O)CSc1cc(N(C(=O)C2=C(C(=O)OCCC)CCCC2)C(=O)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is MZRPUTJXERUOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFNO6S/c1-3-5-16-38-27(34)19-40-26-18-25(24(32)17-23(26)31)33(28(35)20-11-7-6-8-12-20)29(36)21-13-9-10-14-22(21)30(37)39-15-4-2/h6-8,11-12,17-18H,3-5,9-10,13-16,19H2,1-2H3.
What are the key properties of propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate?
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 590.11 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).