1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene

C22H22O — CID 162401228

IUPAC1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene
SMILESC=C(C(=C)C(=C)c1ccc(OC)cc1)C(=C)c1ccc(C)cc1
InChIInChI=1S/C22H22O/c1-15-7-9-20(10-8-15)18(4)16(2)17(3)19(5)21-11-13-22(23-6)14-12-21/h7-14H,2-5H2,1,6H3
InChIKeyPMHOWOKPJSGDQZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.84
Rot. Bonds6

About 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene

1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene (PubChem CID 162401228) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene
PubChem CID162401228
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene
SMILESC=C(C(=C)C(=C)c1ccc(OC)cc1)C(=C)c1ccc(C)cc1
InChIInChI=1S/C22H22O/c1-15-7-9-20(10-8-15)18(4)16(2)17(3)19(5)21-11-13-22(23-6)14-12-21/h7-14H,2-5H2,1,6H3
InChIKeyPMHOWOKPJSGDQZ-UHFFFAOYSA-N
XLogP5.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
1-(113C)methoxy-4-methylbenzene
CID 166176950
1-[1-(4-methoxyphenyl)ethenyl]-4-[4-(4-methylphenyl)phenoxy]benzene
CID 162199896
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
4-methoxyphenol;4-methylphenol
CID 158312507
1-methoxy-4-methylbenzene;propane
CID 142064987
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
1-[cyclopropylidene-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 11218918

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene (CID 162401228) is 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene is C=C(C(=C)C(=C)c1ccc(OC)cc1)C(=C)c1ccc(C)cc1.
What is the InChIKey of 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene?
The InChIKey is PMHOWOKPJSGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O/c1-15-7-9-20(10-8-15)18(4)16(2)17(3)19(5)21-11-13-22(23-6)14-12-21/h7-14H,2-5H2,1,6H3.
What are the key properties of 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene?
1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene has a molecular weight of 302.42 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene is sourced from PubChem (CID 162401228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).