(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one

C21H22O3 — CID 170154328

IUPAC(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one
SMILESC/C=C(\C=C/CC)C(=O)c1ccc(Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H22O3/c1-4-6-7-16(5-2)21(22)17-8-10-19(11-9-17)24-20-14-12-18(23-3)13-15-20/h5-15H,4H2,1-3H3/b7-6-,16-5+
InChIKeyODGRWJCINPGSAR-PIEALQRTSA-N
MW322.40 g/mol
LogP5.58
Rot. Bonds7

About (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one

(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one (PubChem CID 170154328) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one
PubChem CID170154328
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one
SMILESC/C=C(\C=C/CC)C(=O)c1ccc(Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H22O3/c1-4-6-7-16(5-2)21(22)17-8-10-19(11-9-17)24-20-14-12-18(23-3)13-15-20/h5-15H,4H2,1-3H3/b7-6-,16-5+
InChIKeyODGRWJCINPGSAR-PIEALQRTSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,2E)-2-ethylidene-1-[4-(4-hydroxyphenoxy)phenyl]hex-3-en-1-one
CID 170154355
2-ethylidene-1-(4-methoxyphenyl)pent-3-en-1-one
CID 123773759
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one
CID 163696010
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504
2-diazo-1-(4-methoxyphenyl)butan-1-one
CID 137126544
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673223
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
N,N-diethyl-2-(4-methoxyphenyl)-2-oxoacetamide
CID 12768666
ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
CID 143176753
1-methoxy-4-pent-2-en-3-ylbenzene
CID 85440848
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one?
The IUPAC name of (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one (CID 170154328) is (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one.
What is the SMILES notation for (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one?
The canonical SMILES for (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one is C/C=C(\C=C/CC)C(=O)c1ccc(Oc2ccc(OC)cc2)cc1.
What is the InChIKey of (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one?
The InChIKey is ODGRWJCINPGSAR-PIEALQRTSA-N. The full InChI is InChI=1S/C21H22O3/c1-4-6-7-16(5-2)21(22)17-8-10-19(11-9-17)24-20-14-12-18(23-3)13-15-20/h5-15H,4H2,1-3H3/b7-6-,16-5+.
What are the key properties of (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one?
(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one has a molecular weight of 322.40 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one is sourced from PubChem (CID 170154328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).