ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide

C22H22F3NO2 — CID 142392043

IUPACethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESC=C/C=C(\C=C)NC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1.CC
InChIInChI=1S/C20H16F3NO2.C2H6/c1-3-6-17(4-2)24-19(25)16-8-5-7-15(13-16)14-9-11-18(12-10-14)26-20(21,22)23;1-2/h3-13H,1-2H2,(H,24,25);1-2H3/b17-6+;
InChIKeyGVCSMZLATCVQAV-ZDEOBDHWSA-N
MW389.42 g/mol
LogP6.26
Rot. Bonds6

About ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide

ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 142392043) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID142392043
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide
SMILESC=C/C=C(\C=C)NC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1.CC
InChIInChI=1S/C20H16F3NO2.C2H6/c1-3-6-17(4-2)24-19(25)16-8-5-7-15(13-16)14-9-11-18(12-10-14)26-20(21,22)23;1-2/h3-13H,1-2H2,(H,24,25);1-2H3/b17-6+;
InChIKeyGVCSMZLATCVQAV-ZDEOBDHWSA-N
XLogP6.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 142392043) is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide is C=C/C=C(\C=C)NC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1.CC.
What is the InChIKey of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is GVCSMZLATCVQAV-ZDEOBDHWSA-N. The full InChI is InChI=1S/C20H16F3NO2.C2H6/c1-3-6-17(4-2)24-19(25)16-8-5-7-15(13-16)14-9-11-18(12-10-14)26-20(21,22)23;1-2/h3-13H,1-2H2,(H,24,25);1-2H3/b17-6+;.
What are the key properties of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide?
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 389.42 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-3-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 142392043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).