1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene

C23H31BrO — CID 58067285

IUPAC1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene
SMILESCOc1cc(Br)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C
InChIInChI=1S/C23H31BrO/c1-13(2)17-10-18(14(3)4)23(19(11-17)15(5)6)20-9-16(7)22(25-8)12-21(20)24/h9-15H,1-8H3
InChIKeyYXYXPWFNOVTIQZ-UHFFFAOYSA-N
MW403.40 g/mol
LogP7.80
Rot. Bonds5

About 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene

1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene (PubChem CID 58067285) has the molecular formula C23H31BrO and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene.

Molecular Properties

Compound Name1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene
PubChem CID58067285
Molecular FormulaC23H31BrO
Molecular Weight403.40 g/mol
Exact Mass402.16
IUPAC Name1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene
SMILESCOc1cc(Br)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C
InChIInChI=1S/C23H31BrO/c1-13(2)17-10-18(14(3)4)23(19(11-17)15(5)6)20-9-16(7)22(25-8)12-21(20)24/h9-15H,1-8H3
InChIKeyYXYXPWFNOVTIQZ-UHFFFAOYSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene?
The IUPAC name of 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene (CID 58067285) is 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene.
What is the SMILES notation for 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene?
The canonical SMILES for 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene is COc1cc(Br)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1C.
What is the InChIKey of 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene?
The InChIKey is YXYXPWFNOVTIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO/c1-13(2)17-10-18(14(3)4)23(19(11-17)15(5)6)20-9-16(7)22(25-8)12-21(20)24/h9-15H,1-8H3.
What are the key properties of 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene?
1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene has a molecular weight of 403.40 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]benzene is sourced from PubChem (CID 58067285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).