(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one

C20H22O2 — CID 102304313

IUPAC(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one
SMILESCCC(=O)/C(=C\c1ccccc1)CC(OC)c1ccccc1
InChIInChI=1S/C20H22O2/c1-3-19(21)18(14-16-10-6-4-7-11-16)15-20(22-2)17-12-8-5-9-13-17/h4-14,20H,3,15H2,1-2H3/b18-14-
InChIKeyJYJMAQZWUZZSLY-JXAWBTAJSA-N
MW294.39 g/mol
LogP4.83
Rot. Bonds7

About (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one

(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one (PubChem CID 102304313) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one
PubChem CID102304313
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one
SMILESCCC(=O)/C(=C\c1ccccc1)CC(OC)c1ccccc1
InChIInChI=1S/C20H22O2/c1-3-19(21)18(14-16-10-6-4-7-11-16)15-20(22-2)17-12-8-5-9-13-17/h4-14,20H,3,15H2,1-2H3/b18-14-
InChIKeyJYJMAQZWUZZSLY-JXAWBTAJSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-3-phenylpropanoic acid
CID 13379217
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
2-benzylidene-4-methoxybutanoic acid
CID 150039493
(2Z)-2-benzylidenehexanoate
CID 21157937
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
(E)-3,5-dimethoxy-1,5-diphenylpent-2-en-1-one
CID 71723282
[(2R)-2-methoxy-2-phenylethyl] [(2S)-2-methoxy-2-phenylethyl] carbonate
CID 102443903
(2E)-2-benzylidenehexanoic acid
CID 5354388
benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate
CID 71723279
(2R)-2-methoxy-2-phenylethanol
CID 6950345
cyano 2-benzylidene-5-methylhexanoate
CID 57081688

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one?
The IUPAC name of (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one (CID 102304313) is (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one.
What is the SMILES notation for (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one?
The canonical SMILES for (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one is CCC(=O)/C(=C\c1ccccc1)CC(OC)c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one?
The InChIKey is JYJMAQZWUZZSLY-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H22O2/c1-3-19(21)18(14-16-10-6-4-7-11-16)15-20(22-2)17-12-8-5-9-13-17/h4-14,20H,3,15H2,1-2H3/b18-14-.
What are the key properties of (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one?
(4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one has a molecular weight of 294.39 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-6-methoxy-6-phenylhexan-3-one is sourced from PubChem (CID 102304313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).