2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile

C36H41F4NO — CID 155394159

IUPAC2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile
SMILESC=C(/C=C1/C[C@H]2C[C@H]2/C1=C/C)OCC1=CC(c2ccc(CCCC(C#N)(CC)CC)cc2C)=C(C(F)(F)F)CC=C1F
InChIInChI=1S/C36H41F4NO/c1-6-29-26(18-27-19-31(27)29)17-24(5)42-21-28-20-32(33(36(38,39)40)13-14-34(28)37)30-12-11-25(16-23(30)4)10-9-15-35(7-2,8-3)22-41/h6,11-12,14,16-17,20,27,31H,5,7-10,13,15,18-19,21H2,1-4H3/b26-17-,29-6+/t27-,31+/m0/s1
InChIKeyRWXSUFNIHALSCI-WNYGBKJYSA-N
MW579.72 g/mol
LogP10.59
Rot. Bonds11

About 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile

2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile (PubChem CID 155394159) has the molecular formula C36H41F4NO and a molecular weight of 579.72 g/mol. Its IUPAC name is 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile.

Molecular Properties

Compound Name2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile
PubChem CID155394159
Molecular FormulaC36H41F4NO
Molecular Weight579.72 g/mol
Exact Mass579.31
IUPAC Name2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile
SMILESC=C(/C=C1/C[C@H]2C[C@H]2/C1=C/C)OCC1=CC(c2ccc(CCCC(C#N)(CC)CC)cc2C)=C(C(F)(F)F)CC=C1F
InChIInChI=1S/C36H41F4NO/c1-6-29-26(18-27-19-31(27)29)17-24(5)42-21-28-20-32(33(36(38,39)40)13-14-34(28)37)30-12-11-25(16-23(30)4)10-9-15-35(7-2,8-3)22-41/h6,11-12,14,16-17,20,27,31H,5,7-10,13,15,18-19,21H2,1-4H3/b26-17-,29-6+/t27-,31+/m0/s1
InChIKeyRWXSUFNIHALSCI-WNYGBKJYSA-N
XLogP10.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile?
The IUPAC name of 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile (CID 155394159) is 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile.
What is the SMILES notation for 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile?
The canonical SMILES for 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile is C=C(/C=C1/C[C@H]2C[C@H]2/C1=C/C)OCC1=CC(c2ccc(CCCC(C#N)(CC)CC)cc2C)=C(C(F)(F)F)CC=C1F.
What is the InChIKey of 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile?
The InChIKey is RWXSUFNIHALSCI-WNYGBKJYSA-N. The full InChI is InChI=1S/C36H41F4NO/c1-6-29-26(18-27-19-31(27)29)17-24(5)42-21-28-20-32(33(36(38,39)40)13-14-34(28)37)30-12-11-25(16-23(30)4)10-9-15-35(7-2,8-3)22-41/h6,11-12,14,16-17,20,27,31H,5,7-10,13,15,18-19,21H2,1-4H3/b26-17-,29-6+/t27-,31+/m0/s1.
What are the key properties of 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile?
2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile has a molecular weight of 579.72 g/mol, XLogP of 10.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-[4-[6-[[(3Z)-3-[(1R,2Z,5R)-2-ethylidene-3-bicyclo[3.1.0]hexanylidene]prop-1-en-2-yl]oxymethyl]-5-fluoro-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3-methylphenyl]pentanenitrile is sourced from PubChem (CID 155394159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).