6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane

C30H33F2NO — CID 177241084

IUPAC6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
SMILESC#C/C(=N\C(=C/C)c1ccc2c(c1CC)CCC(=C)C2=O)c1ccc(C(F)(F)CC)cc1.CC
InChIInChI=1S/C28H27F2NO.C2H6/c1-6-21-22-15-10-18(5)27(32)24(22)17-16-23(21)26(8-3)31-25(7-2)19-11-13-20(14-12-19)28(29,30)9-4;1-2/h2,8,11-14,16-17H,5-6,9-10,15H2,1,3-4H3;1-2H3/b26-8-,31-25+;
InChIKeyMTKHLSZVKSANOK-CGOFUCDBSA-N
MW461.60 g/mol
LogP7.95
Rot. Bonds6

About 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane

6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane (PubChem CID 177241084) has the molecular formula C30H33F2NO and a molecular weight of 461.60 g/mol. Its IUPAC name is 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane.

Molecular Properties

Compound Name6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
PubChem CID177241084
Molecular FormulaC30H33F2NO
Molecular Weight461.60 g/mol
Exact Mass461.25
IUPAC Name6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
SMILESC#C/C(=N\C(=C/C)c1ccc2c(c1CC)CCC(=C)C2=O)c1ccc(C(F)(F)CC)cc1.CC
InChIInChI=1S/C28H27F2NO.C2H6/c1-6-21-22-15-10-18(5)27(32)24(22)17-16-23(21)26(8-3)31-25(7-2)19-11-13-20(14-12-19)28(29,30)9-4;1-2/h2,8,11-14,16-17H,5-6,9-10,15H2,1,3-4H3;1-2H3/b26-8-,31-25+;
InChIKeyMTKHLSZVKSANOK-CGOFUCDBSA-N
XLogP7.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane?
The IUPAC name of 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane (CID 177241084) is 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane.
What is the SMILES notation for 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane?
The canonical SMILES for 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane is C#C/C(=N\C(=C/C)c1ccc2c(c1CC)CCC(=C)C2=O)c1ccc(C(F)(F)CC)cc1.CC.
What is the InChIKey of 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane?
The InChIKey is MTKHLSZVKSANOK-CGOFUCDBSA-N. The full InChI is InChI=1S/C28H27F2NO.C2H6/c1-6-21-22-15-10-18(5)27(32)24(22)17-16-23(21)26(8-3)31-25(7-2)19-11-13-20(14-12-19)28(29,30)9-4;1-2/h2,8,11-14,16-17H,5-6,9-10,15H2,1,3-4H3;1-2H3/b26-8-,31-25+;.
What are the key properties of 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane?
6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane has a molecular weight of 461.60 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane is sourced from PubChem (CID 177241084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).