1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene

C21H25ClO — CID 50888459

IUPAC1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene
SMILESC=CCc1cc(C)cc(C(C)(C)C)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClO/c1-6-7-17-12-15(2)13-19(21(3,4)5)20(17)23-14-16-8-10-18(22)11-9-16/h6,8-13H,1,7,14H2,2-5H3
InChIKeyISOAFJUCJTYZMY-UHFFFAOYSA-N
MW328.88 g/mol
LogP6.25
Rot. Bonds5

About 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene

1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene (PubChem CID 50888459) has the molecular formula C21H25ClO and a molecular weight of 328.88 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene
PubChem CID50888459
Molecular FormulaC21H25ClO
Molecular Weight328.88 g/mol
Exact Mass328.16
IUPAC Name1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene
SMILESC=CCc1cc(C)cc(C(C)(C)C)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClO/c1-6-7-17-12-15(2)13-19(21(3,4)5)20(17)23-14-16-8-10-18(22)11-9-16/h6,8-13H,1,7,14H2,2-5H3
InChIKeyISOAFJUCJTYZMY-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.88
LogP ≤ 56.25
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-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
CID 50888521
1,5-dichloro-2-[[4-[(2,4-dichloro-6-prop-2-enylphenoxy)methyl]phenyl]methoxy]-3-prop-2-enylbenzene
CID 59551589
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921
1-chloro-2-[[4-[(2-chloro-6-prop-2-enylphenoxy)methyl]phenyl]methoxy]-3-prop-2-enylbenzene
CID 59551586
1-tert-butyl-2-[(4-chlorophenyl)methoxy]benzene
CID 19165261
1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene
CID 171473026
4-chloro-1-phenylmethoxy-2-prop-2-enylnaphthalene
CID 68583368
ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
CID 141145497
[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621102
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
5-chloro-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126121963
(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid
CID 139965246

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene?
The IUPAC name of 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene (CID 50888459) is 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene.
What is the SMILES notation for 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene?
The canonical SMILES for 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene is C=CCc1cc(C)cc(C(C)(C)C)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene?
The InChIKey is ISOAFJUCJTYZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO/c1-6-7-17-12-15(2)13-19(21(3,4)5)20(17)23-14-16-8-10-18(22)11-9-16/h6,8-13H,1,7,14H2,2-5H3.
What are the key properties of 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene?
1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene has a molecular weight of 328.88 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene is sourced from PubChem (CID 50888459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).