(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one

C20H20O3 — CID 101436080

IUPAC(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one
SMILESC=C(C(C)=O)[C@H](/C=C/c1ccccc1)Oc1ccc(OC)cc1
InChIInChI=1S/C20H20O3/c1-15(16(2)21)20(14-9-17-7-5-4-6-8-17)23-19-12-10-18(22-3)11-13-19/h4-14,20H,1H2,2-3H3/b14-9+/t20-/m0/s1
InChIKeyMWAKLMSSRGOKEE-PCLFDXGNSA-N
MW308.38 g/mol
LogP4.30
Rot. Bonds7

About (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one

(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one (PubChem CID 101436080) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one.

Molecular Properties

Compound Name(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one
PubChem CID101436080
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one
SMILESC=C(C(C)=O)[C@H](/C=C/c1ccccc1)Oc1ccc(OC)cc1
InChIInChI=1S/C20H20O3/c1-15(16(2)21)20(14-9-17-7-5-4-6-8-17)23-19-12-10-18(22-3)11-13-19/h4-14,20H,1H2,2-3H3/b14-9+/t20-/m0/s1
InChIKeyMWAKLMSSRGOKEE-PCLFDXGNSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one with MolForge

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Related Compounds

methyl (2R)-4-phenyl-2-[4-(trifluoromethyl)phenoxy]but-3-enoate
CID 68500952
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one
CID 101059452
methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
CID 134863377
(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
(E)-2-ethyl-2-[(4-methoxyphenyl)methoxy]-3-methyl-5-phenylpent-4-enoic acid
CID 102444037
2,5-diethyl-2,5-bis[(4-methoxyphenyl)methoxy]-3,4-bis[(E)-2-phenylethenyl]hexanedioic acid
CID 102444036
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
(2-phenoxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 175194257
(E)-1-(4-methoxyphenyl)-2-methylidene-5-phenylpent-4-en-1-one
CID 72722749

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one?
The IUPAC name of (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one (CID 101436080) is (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one.
What is the SMILES notation for (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one?
The canonical SMILES for (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one is C=C(C(C)=O)[C@H](/C=C/c1ccccc1)Oc1ccc(OC)cc1.
What is the InChIKey of (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one?
The InChIKey is MWAKLMSSRGOKEE-PCLFDXGNSA-N. The full InChI is InChI=1S/C20H20O3/c1-15(16(2)21)20(14-9-17-7-5-4-6-8-17)23-19-12-10-18(22-3)11-13-19/h4-14,20H,1H2,2-3H3/b14-9+/t20-/m0/s1.
What are the key properties of (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one?
(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one has a molecular weight of 308.38 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one is sourced from PubChem (CID 101436080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).