1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene

C18H20O — CID 100950686

IUPAC1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H20O/c1-3-7-18(17-12-10-15(2)11-13-17)19-14-16-8-5-4-6-9-16/h3-6,8-13,18H,1,7,14H2,2H3
InChIKeyVVCFTUKIMITOQO-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.83
Rot. Bonds6

About 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene

1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene (PubChem CID 100950686) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
PubChem CID100950686
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
SMILESC=CCC(OCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H20O/c1-3-7-18(17-12-10-15(2)11-13-17)19-14-16-8-5-4-6-9-16/h3-6,8-13,18H,1,7,14H2,2H3
InChIKeyVVCFTUKIMITOQO-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(2-phenylmethoxypent-4-enoxy)benzene
CID 21317630
5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
CID 90886138
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
1-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]-4-phenylbenzene
CID 164669353
1-bromo-4-[[2-bromo-1-(4-methylphenyl)ethoxy]methyl]benzene
CID 71492889
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
octa-1,7-dien-4-yloxymethylbenzene
CID 90067703
(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
CID 162393497
(4R,6R)-5,5-dimethyl-6-phenylmethoxynona-1,8-dien-4-ol
CID 25018953
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632
penta-1,4-dien-3-yloxymethylbenzene
CID 102250646

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene?
The IUPAC name of 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene (CID 100950686) is 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene.
What is the SMILES notation for 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene?
The canonical SMILES for 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene is C=CCC(OCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene?
The InChIKey is VVCFTUKIMITOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-3-7-18(17-12-10-15(2)11-13-17)19-14-16-8-5-4-6-9-16/h3-6,8-13,18H,1,7,14H2,2H3.
What are the key properties of 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene?
1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene has a molecular weight of 252.36 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene is sourced from PubChem (CID 100950686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).