1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene

C20H22O2 — CID 88650396

IUPAC1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene
SMILESC=C/C=C(\c1ccc(OCC)cc1)c1ccc(OC)cc1C
InChIInChI=1S/C20H22O2/c1-5-7-20(16-8-10-17(11-9-16)22-6-2)19-13-12-18(21-4)14-15(19)3/h5,7-14H,1,6H2,2-4H3/b20-7+
InChIKeyRMKBMFLHIGLRCB-IFRROFPPSA-N
MW294.39 g/mol
LogP5.02
Rot. Bonds6

About 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene

1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene (PubChem CID 88650396) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene
PubChem CID88650396
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene
SMILESC=C/C=C(\c1ccc(OCC)cc1)c1ccc(OC)cc1C
InChIInChI=1S/C20H22O2/c1-5-7-20(16-8-10-17(11-9-16)22-6-2)19-13-12-18(21-4)14-15(19)3/h5,7-14H,1,6H2,2-4H3/b20-7+
InChIKeyRMKBMFLHIGLRCB-IFRROFPPSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol
CID 142019265
4-[(Z)-1-(4-methoxy-2-methylphenyl)but-1-enyl]phenol
CID 164922919
(4-ethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561120
N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline
CID 139761075
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
2-[(3Z)-hepta-1,3-dien-4-yl]-4-methoxy-1-methylbenzene
CID 89339234
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
1-[1,4-bis(4-ethoxyphenyl)penta-1,3-dienyl]-4-ethoxybenzene
CID 154202721
[2-(4-ethoxyphenyl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8023897
4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177
N-(4-ethoxyphenyl)-2,4-dimethoxybenzamide
CID 669318

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene (CID 88650396) is 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene is C=C/C=C(\c1ccc(OCC)cc1)c1ccc(OC)cc1C.
What is the InChIKey of 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene?
The InChIKey is RMKBMFLHIGLRCB-IFRROFPPSA-N. The full InChI is InChI=1S/C20H22O2/c1-5-7-20(16-8-10-17(11-9-16)22-6-2)19-13-12-18(21-4)14-15(19)3/h5,7-14H,1,6H2,2-4H3/b20-7+.
What are the key properties of 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene?
1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene has a molecular weight of 294.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 88650396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).