5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene

C27H40F2O — CID 89277386

IUPAC5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene
SMILESC=C(/C=C\CC)[C@@H](C)CC1=CC=C(C(C)C(C)C2=C(F)CC(OCC)CC2F)CC1
InChIInChI=1S/C27H40F2O/c1-7-9-10-18(3)19(4)15-22-11-13-23(14-12-22)20(5)21(6)27-25(28)16-24(30-8-2)17-26(27)29/h9-11,13,19-21,24-25H,3,7-8,12,14-17H2,1-2,4-6H3/b10-9-/t19-,20?,21?,24?,25?/m0/s1
InChIKeyKPCQNJWBUJGBJM-JIBGDRBRSA-N
MW418.61 g/mol
LogP8.21
Rot. Bonds10

About 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene

5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene (PubChem CID 89277386) has the molecular formula C27H40F2O and a molecular weight of 418.61 g/mol. Its IUPAC name is 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene.

Molecular Properties

Compound Name5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene
PubChem CID89277386
Molecular FormulaC27H40F2O
Molecular Weight418.61 g/mol
Exact Mass418.30
IUPAC Name5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene
SMILESC=C(/C=C\CC)[C@@H](C)CC1=CC=C(C(C)C(C)C2=C(F)CC(OCC)CC2F)CC1
InChIInChI=1S/C27H40F2O/c1-7-9-10-18(3)19(4)15-22-11-13-23(14-12-22)20(5)21(6)27-25(28)16-24(30-8-2)17-26(27)29/h9-11,13,19-21,24-25H,3,7-8,12,14-17H2,1-2,4-6H3/b10-9-/t19-,20?,21?,24?,25?/m0/s1
InChIKeyKPCQNJWBUJGBJM-JIBGDRBRSA-N
XLogP8.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene?
The IUPAC name of 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene (CID 89277386) is 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene.
What is the SMILES notation for 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene?
The canonical SMILES for 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene is C=C(/C=C\CC)[C@@H](C)CC1=CC=C(C(C)C(C)C2=C(F)CC(OCC)CC2F)CC1.
What is the InChIKey of 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene?
The InChIKey is KPCQNJWBUJGBJM-JIBGDRBRSA-N. The full InChI is InChI=1S/C27H40F2O/c1-7-9-10-18(3)19(4)15-22-11-13-23(14-12-22)20(5)21(6)27-25(28)16-24(30-8-2)17-26(27)29/h9-11,13,19-21,24-25H,3,7-8,12,14-17H2,1-2,4-6H3/b10-9-/t19-,20?,21?,24?,25?/m0/s1.
What are the key properties of 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene?
5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene has a molecular weight of 418.61 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,3-difluoro-2-[3-[4-[(Z,2S)-2-methyl-3-methylidenehept-4-enyl]cyclohexa-1,3-dien-1-yl]butan-2-yl]cyclohexene is sourced from PubChem (CID 89277386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).