2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate

C29H30ClF2NO7S — CID 18328325

IUPAC2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C29H30ClF2NO7S/c1-3-38-12-13-40-29(37)21-11-6-5-10-20(21)28(36)33(27(35)18-8-7-9-19(31)14-18)24-16-25(22(30)15-23(24)32)41-17-26(34)39-4-2/h7-9,14-16H,3-6,10-13,17H2,1-2H3
InChIKeyYKLVCODLEFQQHS-UHFFFAOYSA-N
MW610.08 g/mol
LogP5.90
Rot. Bonds12

About 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate

2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (PubChem CID 18328325) has the molecular formula C29H30ClF2NO7S and a molecular weight of 610.08 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
PubChem CID18328325
Molecular FormulaC29H30ClF2NO7S
Molecular Weight610.08 g/mol
Exact Mass609.14
IUPAC Name2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C29H30ClF2NO7S/c1-3-38-12-13-40-29(37)21-11-6-5-10-20(21)28(36)33(27(35)18-8-7-9-19(31)14-18)24-16-25(22(30)15-23(24)32)41-17-26(34)39-4-2/h7-9,14-16H,3-6,10-13,17H2,1-2H3
InChIKeyYKLVCODLEFQQHS-UHFFFAOYSA-N
XLogP5.90
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.08
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate (CID 18328325) is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is CCOCCOC(=O)C1=C(C(=O)N(C(=O)c2cccc(F)c2)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1.
What is the InChIKey of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
The InChIKey is YKLVCODLEFQQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2NO7S/c1-3-38-12-13-40-29(37)21-11-6-5-10-20(21)28(36)33(27(35)18-8-7-9-19(31)14-18)24-16-25(22(30)15-23(24)32)41-17-26(34)39-4-2/h7-9,14-16H,3-6,10-13,17H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate?
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate has a molecular weight of 610.08 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18328325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).