butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate

C25H31ClFNO6S — CID 18979843

IUPACbutyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C25H31ClFNO6S/c1-5-7-12-34-25(32)17-11-9-8-10-16(17)23(30)28(22(29)6-2)20-14-21(18(26)13-19(20)27)35-15(3)24(31)33-4/h13-15H,5-12H2,1-4H3
InChIKeyGWISVLFNYGOQIC-UHFFFAOYSA-N
MW528.04 g/mol
LogP5.62
Rot. Bonds10

About butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate

butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 18979843) has the molecular formula C25H31ClFNO6S and a molecular weight of 528.04 g/mol. Its IUPAC name is butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
PubChem CID18979843
Molecular FormulaC25H31ClFNO6S
Molecular Weight528.04 g/mol
Exact Mass527.15
IUPAC Namebutyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1
InChIInChI=1S/C25H31ClFNO6S/c1-5-7-12-34-25(32)17-11-9-8-10-16(17)23(30)28(22(29)6-2)20-14-21(18(26)13-19(20)27)35-15(3)24(31)33-4/h13-15H,5-12H2,1-4H3
InChIKeyGWISVLFNYGOQIC-UHFFFAOYSA-N
XLogP5.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.04
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (CID 18979843) is butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is CCCCOC(=O)C1=C(C(=O)N(C(=O)CC)c2cc(SC(C)C(=O)OC)c(Cl)cc2F)CCCC1.
What is the InChIKey of butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is GWISVLFNYGOQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFNO6S/c1-5-7-12-34-25(32)17-11-9-8-10-16(17)23(30)28(22(29)6-2)20-14-21(18(26)13-19(20)27)35-15(3)24(31)33-4/h13-15H,5-12H2,1-4H3.
What are the key properties of butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 528.04 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 18979843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).