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

C28H27F2NO — CID 177241085

IUPAC6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one
SMILESC#C/C(=N\C(=C/C)c1ccc2c(c1CC)CCC(=C)C2=O)c1ccc(C(F)(F)CC)cc1
InChIInChI=1S/C28H27F2NO/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/h2,8,11-14,16-17H,5-6,9-10,15H2,1,3-4H3/b26-8-,31-25+
InChIKeyUUJRNYDBLBSKIF-UULNXBBASA-N
MW431.53 g/mol
LogP6.92
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

6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one (PubChem CID 177241085) has the molecular formula C28H27F2NO and a molecular weight of 431.53 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.

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
PubChem CID177241085
Molecular FormulaC28H27F2NO
Molecular Weight431.53 g/mol
Exact Mass431.21
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
SMILESC#C/C(=N\C(=C/C)c1ccc2c(c1CC)CCC(=C)C2=O)c1ccc(C(F)(F)CC)cc1
InChIInChI=1S/C28H27F2NO/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/h2,8,11-14,16-17H,5-6,9-10,15H2,1,3-4H3/b26-8-,31-25+
InChIKeyUUJRNYDBLBSKIF-UULNXBBASA-N
XLogP6.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.92
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?
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 (CID 177241085) 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.
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?
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 is C#C/C(=N\C(=C/C)c1ccc2c(c1CC)CCC(=C)C2=O)c1ccc(C(F)(F)CC)cc1.
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?
The InChIKey is UUJRNYDBLBSKIF-UULNXBBASA-N. The full InChI is InChI=1S/C28H27F2NO/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/h2,8,11-14,16-17H,5-6,9-10,15H2,1,3-4H3/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?
6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one has a molecular weight of 431.53 g/mol, XLogP of 6.92, 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 is sourced from PubChem (CID 177241085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).