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

C25H31ClFNO7S — CID 18979875

IUPAC2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C25H31ClFNO7S/c1-4-22(29)28(20-14-21(18(26)13-19(20)27)36-15-23(30)34-6-3)24(31)16-9-7-8-10-17(16)25(32)35-12-11-33-5-2/h13-14H,4-12,15H2,1-3H3
InChIKeyHAXZVUCMVDMMEH-UHFFFAOYSA-N
MW544.04 g/mol
LogP4.85
Rot. Bonds12

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

2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 18979875) has the molecular formula C25H31ClFNO7S and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
PubChem CID18979875
Molecular FormulaC25H31ClFNO7S
Molecular Weight544.04 g/mol
Exact Mass543.15
IUPAC Name2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCOCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SCC(=O)OCC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C25H31ClFNO7S/c1-4-22(29)28(20-14-21(18(26)13-19(20)27)36-15-23(30)34-6-3)24(31)16-9-7-8-10-17(16)25(32)35-12-11-33-5-2/h13-14H,4-12,15H2,1-3H3
InChIKeyHAXZVUCMVDMMEH-UHFFFAOYSA-N
XLogP4.85
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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-[[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 67644712
2-ethoxyethyl 2-[(2-chloroacetyl)-[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328362
propyl 2-[benzoyl-[5-(2-butoxy-2-oxoethyl)sulfanyl-4-chloro-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylate
CID 18328281
methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
CID 70165042
2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)-2-fluorothiophen-3-yl]-(3-fluorobenzoyl)carbamoyl]cyclohexene-1-carboxylate
CID 70165819
methyl 2-[[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]-(pyridin-3-ylmethyl)carbamoyl]cyclohexene-1-carboxylate
CID 54335805
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116
2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096764

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (CID 18979875) is 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is CCOCCOC(=O)C1=C(C(=O)N(C(=O)CC)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]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is HAXZVUCMVDMMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFNO7S/c1-4-22(29)28(20-14-21(18(26)13-19(20)27)36-15-23(30)34-6-3)24(31)16-9-7-8-10-17(16)25(32)35-12-11-33-5-2/h13-14H,4-12,15H2,1-3H3.
What are the key properties of 2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
2-ethoxyethyl 2-[[4-chloro-5-(2-ethoxy-2-oxoethyl)sulfanyl-2-fluorophenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 544.04 g/mol, XLogP of 4.85, 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]-propanoylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18979875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).