1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol

C44H63ClO3 — CID 158244850

IUPAC1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol
SMILESCOc1c(C)cc(C(C)C)cc1CO.Cc1cc(C)cc(C(C)C)c1.Cc1cc(CO)cc(C(C)C)c1.Cc1cc(Cl)cc(C(C)C)c1
InChIInChI=1S/C12H18O2.C11H16O.C11H16.C10H13Cl/c1-8(2)10-5-9(3)12(14-4)11(6-10)7-13;1-8(2)11-5-9(3)4-10(6-11)7-12;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)9-4-8(3)5-10(11)6-9/h5-6,8,13H,7H2,1-4H3;4-6,8,12H,7H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3
InChIKeyGFZMFSPJEBFUCL-UHFFFAOYSA-N
MW675.44 g/mol
LogP12.43
Rot. Bonds7

About 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol

1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol (PubChem CID 158244850) has the molecular formula C44H63ClO3 and a molecular weight of 675.44 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol
PubChem CID158244850
Molecular FormulaC44H63ClO3
Molecular Weight675.44 g/mol
Exact Mass674.45
IUPAC Name1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol
SMILESCOc1c(C)cc(C(C)C)cc1CO.Cc1cc(C)cc(C(C)C)c1.Cc1cc(CO)cc(C(C)C)c1.Cc1cc(Cl)cc(C(C)C)c1
InChIInChI=1S/C12H18O2.C11H16O.C11H16.C10H13Cl/c1-8(2)10-5-9(3)12(14-4)11(6-10)7-13;1-8(2)11-5-9(3)4-10(6-11)7-12;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)9-4-8(3)5-10(11)6-9/h5-6,8,13H,7H2,1-4H3;4-6,8,12H,7H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3
InChIKeyGFZMFSPJEBFUCL-UHFFFAOYSA-N
XLogP12.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.44
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-2-methoxy-3,5-dimethylphenyl)methanol
CID 84669757
[3,5-bis(hydroxymethyl)-4-methoxyphenyl]methanol
CID 154087943
[3-(hydroxymethyl)-5-propan-2-ylphenyl]methanol
CID 122692713
(5-bromo-2-methoxy-3-methylphenyl)methanol
CID 58993702
(3,5-dimethylphenyl)-(4-methoxy-3,5-dimethylphenyl)methanol
CID 83068712
(5-fluoro-2-methoxy-3-methylphenyl)methanol
CID 84653739
1-[2-(3-chlorophenyl)propyl]-3-[1-(3-methoxy-5-propan-2-ylphenyl)propan-2-yl]-5-methylbenzene
CID 137437964
2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butan-1-ol
CID 116930780
[3-[[3-(hydroxymethyl)-2-methoxy-5-methylphenyl]methoxymethyl]-2-methoxy-5-methylphenyl]methanol
CID 11847802
1-(3-chloro-5-propan-2-ylphenyl)propan-2-ol
CID 117303457
2-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 116964178
[5-chloro-3-methoxy-2-(1-methoxypropan-2-yloxy)phenyl]methanol
CID 113438824

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol?
The IUPAC name of 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol (CID 158244850) is 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol.
What is the SMILES notation for 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol?
The canonical SMILES for 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol is COc1c(C)cc(C(C)C)cc1CO.Cc1cc(C)cc(C(C)C)c1.Cc1cc(CO)cc(C(C)C)c1.Cc1cc(Cl)cc(C(C)C)c1.
What is the InChIKey of 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol?
The InChIKey is GFZMFSPJEBFUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C11H16O.C11H16.C10H13Cl/c1-8(2)10-5-9(3)12(14-4)11(6-10)7-13;1-8(2)11-5-9(3)4-10(6-11)7-12;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)9-4-8(3)5-10(11)6-9/h5-6,8,13H,7H2,1-4H3;4-6,8,12H,7H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol?
1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol has a molecular weight of 675.44 g/mol, XLogP of 12.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;(2-methoxy-3-methyl-5-propan-2-ylphenyl)methanol;(3-methyl-5-propan-2-ylphenyl)methanol is sourced from PubChem (CID 158244850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).