2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C38H37F3N4O3 — CID 159310165

IUPAC2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCCO)C1C=C(OCc2ccccc2)C(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)=CC1
InChIInChI=1S/C38H37F3N4O3/c1-2-3-20-45(21-10-11-22-46)32-18-16-29(35(23-32)47-27-28-12-6-4-7-13-28)17-19-34-33(26-44)36(30(24-42)25-43)48-37(34,38(39,40)41)31-14-8-5-9-15-31/h4-9,12-17,19,23,32,46H,2-3,10-11,18,20-22,27H2,1H3/b19-17+
InChIKeyLCKXBQMBBKUZJO-HTXNQAPBSA-N
MW654.73 g/mol
LogP7.83
Rot. Bonds14

About 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 159310165) has the molecular formula C38H37F3N4O3 and a molecular weight of 654.73 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID159310165
Molecular FormulaC38H37F3N4O3
Molecular Weight654.73 g/mol
Exact Mass654.28
IUPAC Name2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCCO)C1C=C(OCc2ccccc2)C(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)=CC1
InChIInChI=1S/C38H37F3N4O3/c1-2-3-20-45(21-10-11-22-46)32-18-16-29(35(23-32)47-27-28-12-6-4-7-13-28)17-19-34-33(26-44)36(30(24-42)25-43)48-37(34,38(39,40)41)31-14-8-5-9-15-31/h4-9,12-17,19,23,32,46H,2-3,10-11,18,20-22,27H2,1H3/b19-17+
InChIKeyLCKXBQMBBKUZJO-HTXNQAPBSA-N
XLogP7.83
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 159310165) is 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCCO)C1C=C(OCc2ccccc2)C(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)=CC1.
What is the InChIKey of 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is LCKXBQMBBKUZJO-HTXNQAPBSA-N. The full InChI is InChI=1S/C38H37F3N4O3/c1-2-3-20-45(21-10-11-22-46)32-18-16-29(35(23-32)47-27-28-12-6-4-7-13-28)17-19-34-33(26-44)36(30(24-42)25-43)48-37(34,38(39,40)41)31-14-8-5-9-15-31/h4-9,12-17,19,23,32,46H,2-3,10-11,18,20-22,27H2,1H3/b19-17+.
What are the key properties of 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 654.73 g/mol, XLogP of 7.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-6-phenylmethoxycyclohexa-1,5-dien-1-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 159310165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).