[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate

C35H37F5O6S — CID 89320530

IUPAC[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
SMILESCCCCOC(=O)/C=C/c1ccc(OC(=O)CCC2CCC(C3C=C(F)C=CC3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C35H37F5O6S/c1-2-3-22-45-32(41)16-6-24-4-11-28(12-5-24)46-33(42)17-7-25-18-20-34(21-19-25,30-23-27(36)10-15-31(30)37)47(43,44)29-13-8-26(9-14-29)35(38,39)40/h4-6,8-16,23,25,30-31H,2-3,7,17-22H2,1H3/b16-6+
InChIKeyQBERWAGHKGRBIB-OMCISZLKSA-N
MW680.73 g/mol
LogP8.53
Rot. Bonds12

About [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate

[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate (PubChem CID 89320530) has the molecular formula C35H37F5O6S and a molecular weight of 680.73 g/mol. Its IUPAC name is [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate.

Molecular Properties

Compound Name[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
PubChem CID89320530
Molecular FormulaC35H37F5O6S
Molecular Weight680.73 g/mol
Exact Mass680.22
IUPAC Name[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate
SMILESCCCCOC(=O)/C=C/c1ccc(OC(=O)CCC2CCC(C3C=C(F)C=CC3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C35H37F5O6S/c1-2-3-22-45-32(41)16-6-24-4-11-28(12-5-24)46-33(42)17-7-25-18-20-34(21-19-25,30-23-27(36)10-15-31(30)37)47(43,44)29-13-8-26(9-14-29)35(38,39)40/h4-6,8-16,23,25,30-31H,2-3,7,17-22H2,1H3/b16-6+
InChIKeyQBERWAGHKGRBIB-OMCISZLKSA-N
XLogP8.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
The IUPAC name of [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate (CID 89320530) is [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate.
What is the SMILES notation for [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
The canonical SMILES for [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate is CCCCOC(=O)/C=C/c1ccc(OC(=O)CCC2CCC(C3C=C(F)C=CC3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
The InChIKey is QBERWAGHKGRBIB-OMCISZLKSA-N. The full InChI is InChI=1S/C35H37F5O6S/c1-2-3-22-45-32(41)16-6-24-4-11-28(12-5-24)46-33(42)17-7-25-18-20-34(21-19-25,30-23-27(36)10-15-31(30)37)47(43,44)29-13-8-26(9-14-29)35(38,39)40/h4-6,8-16,23,25,30-31H,2-3,7,17-22H2,1H3/b16-6+.
What are the key properties of [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate?
[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate has a molecular weight of 680.73 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl] 3-[4-(3,6-difluorocyclohexa-2,4-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoate is sourced from PubChem (CID 89320530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).