(3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile

C30H29F3N4O2S — CID 88967874

IUPAC(3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCCN(CC)c1ccc(/C=C/c2ccc(/C=C/C(=C(\C#N)C(OC)=C(C#N)C#N)C(F)(F)F)s2)c(OC(C)C)c1
InChIInChI=1S/C30H29F3N4O2S/c1-6-37(7-2)23-10-8-21(28(16-23)39-20(3)4)9-11-24-12-13-25(40-24)14-15-27(30(31,32)33)26(19-36)29(38-5)22(17-34)18-35/h8-16,20H,6-7H2,1-5H3/b11-9+,15-14+,27-26-
InChIKeyYGDGZBCTRULWQZ-MROYRFPGSA-N
MW566.65 g/mol
LogP7.90
Rot. Bonds11

About (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile

(3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile (PubChem CID 88967874) has the molecular formula C30H29F3N4O2S and a molecular weight of 566.65 g/mol. Its IUPAC name is (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
PubChem CID88967874
Molecular FormulaC30H29F3N4O2S
Molecular Weight566.65 g/mol
Exact Mass566.20
IUPAC Name(3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile
SMILESCCN(CC)c1ccc(/C=C/c2ccc(/C=C/C(=C(\C#N)C(OC)=C(C#N)C#N)C(F)(F)F)s2)c(OC(C)C)c1
InChIInChI=1S/C30H29F3N4O2S/c1-6-37(7-2)23-10-8-21(28(16-23)39-20(3)4)9-11-24-12-13-25(40-24)14-15-27(30(31,32)33)26(19-36)29(38-5)22(17-34)18-35/h8-16,20H,6-7H2,1-5H3/b11-9+,15-14+,27-26-
InChIKeyYGDGZBCTRULWQZ-MROYRFPGSA-N
XLogP7.90
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile (CID 88967874) is (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile is CCN(CC)c1ccc(/C=C/c2ccc(/C=C/C(=C(\C#N)C(OC)=C(C#N)C#N)C(F)(F)F)s2)c(OC(C)C)c1.
What is the InChIKey of (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
The InChIKey is YGDGZBCTRULWQZ-MROYRFPGSA-N. The full InChI is InChI=1S/C30H29F3N4O2S/c1-6-37(7-2)23-10-8-21(28(16-23)39-20(3)4)9-11-24-12-13-25(40-24)14-15-27(30(31,32)33)26(19-36)29(38-5)22(17-34)18-35/h8-16,20H,6-7H2,1-5H3/b11-9+,15-14+,27-26-.
What are the key properties of (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile?
(3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile has a molecular weight of 566.65 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-[5-[(E)-2-[4-(diethylamino)-2-propan-2-yloxyphenyl]ethenyl]thiophen-2-yl]-2-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene-1,1,3-tricarbonitrile is sourced from PubChem (CID 88967874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).