[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone

C21H22O3 — CID 163854210

IUPAC[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone
SMILESC=C/C(=C\C=C\OC1=CCC(C(=O)c2ccc(C)cc2)C=C1)OC
InChIInChI=1S/C21H22O3/c1-4-19(23-3)6-5-15-24-20-13-11-18(12-14-20)21(22)17-9-7-16(2)8-10-17/h4-11,13-15,18H,1,12H2,2-3H3/b15-5+,19-6+
InChIKeyOWXRLMFBKANDEU-DSINDEJCSA-N
MW322.40 g/mol
LogP4.88
Rot. Bonds7

About [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone

[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone (PubChem CID 163854210) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone
PubChem CID163854210
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone
SMILESC=C/C(=C\C=C\OC1=CCC(C(=O)c2ccc(C)cc2)C=C1)OC
InChIInChI=1S/C21H22O3/c1-4-19(23-3)6-5-15-24-20-13-11-18(12-14-20)21(22)17-9-7-16(2)8-10-17/h4-11,13-15,18H,1,12H2,2-3H3/b15-5+,19-6+
InChIKeyOWXRLMFBKANDEU-DSINDEJCSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-4-[(4R)-4-methylcyclohexa-1,5-diene-1-carbonyl]oxyhexa-1,3,5-trienyl] 4-methylbenzoate
CID 170928665
(2-hydroxy-4-methylphenyl)-(4-methoxycyclohexa-2,4-dien-1-yl)methanone
CID 143430705
[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylcyclohexa-2,4-dien-1-yl)methanone
CID 90334661
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
prop-2-enoic acid;1,4-xylene
CID 67822281
cyclopenta-2,4-dien-1-yl-(4-methylphenyl)methanone
CID 15327731
CID 88914871
CID 88914871
[(1R,2S,6R)-6-(4-methoxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]-(4-methylphenyl)methanone
CID 135045052
(4-ethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 163691042
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone (CID 163854210) is [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone is C=C/C(=C\C=C\OC1=CCC(C(=O)c2ccc(C)cc2)C=C1)OC.
What is the InChIKey of [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone?
The InChIKey is OWXRLMFBKANDEU-DSINDEJCSA-N. The full InChI is InChI=1S/C21H22O3/c1-4-19(23-3)6-5-15-24-20-13-11-18(12-14-20)21(22)17-9-7-16(2)8-10-17/h4-11,13-15,18H,1,12H2,2-3H3/b15-5+,19-6+.
What are the key properties of [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone?
[4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone has a molecular weight of 322.40 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E)-4-methoxyhexa-1,3,5-trienoxy]cyclohexa-2,4-dien-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 163854210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).