1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine

C97H123BrCl2N2O2 — CID 158257898

IUPAC1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine
SMILESCC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1.COc1cc(-c2ccccc2)c(C(C)C)cn1.COc1ccc(C(C)C)c(-c2ccc(Cl)cc2)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ccnc(C(C)C)c1
InChIInChI=1S/C16H17ClO.C15H17NO.3C10H14.C9H11Br.C9H11Cl.C9H13N.C9H12/c1-11(2)15-9-8-14(18-3)10-16(15)12-4-6-13(17)7-5-12;1-11(2)14-10-16-15(17-3)9-13(14)12-7-5-4-6-8-12;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-6-8(3)4-5-10-9;1-8(2)9-6-4-3-5-7-9/h4-11H,1-3H3;4-11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3
InChIKeyGHMUTWZCQDGWNP-UHFFFAOYSA-N
MW1499.87 g/mol
LogP30.73
Rot. Bonds13

About 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine

1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine (PubChem CID 158257898) has the molecular formula C97H123BrCl2N2O2 and a molecular weight of 1499.87 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine
PubChem CID158257898
Molecular FormulaC97H123BrCl2N2O2
Molecular Weight1499.87 g/mol
Exact Mass1496.81
IUPAC Name1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine
SMILESCC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1.COc1cc(-c2ccccc2)c(C(C)C)cn1.COc1ccc(C(C)C)c(-c2ccc(Cl)cc2)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ccnc(C(C)C)c1
InChIInChI=1S/C16H17ClO.C15H17NO.3C10H14.C9H11Br.C9H11Cl.C9H13N.C9H12/c1-11(2)15-9-8-14(18-3)10-16(15)12-4-6-13(17)7-5-12;1-11(2)14-10-16-15(17-3)9-13(14)12-7-5-4-6-8-12;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-6-8(3)4-5-10-9;1-8(2)9-6-4-3-5-7-9/h4-11H,1-3H3;4-11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3
InChIKeyGHMUTWZCQDGWNP-UHFFFAOYSA-N
XLogP30.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.87
LogP ≤ 530.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine (CID 158257898) is 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine is CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1.COc1cc(-c2ccccc2)c(C(C)C)cn1.COc1ccc(C(C)C)c(-c2ccc(Cl)cc2)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ccnc(C(C)C)c1.
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine?
The InChIKey is GHMUTWZCQDGWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO.C15H17NO.3C10H14.C9H11Br.C9H11Cl.C9H13N.C9H12/c1-11(2)15-9-8-14(18-3)10-16(15)12-4-6-13(17)7-5-12;1-11(2)14-10-16-15(17-3)9-13(14)12-7-5-4-6-8-12;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-7(2)9-6-8(3)4-5-10-9;1-8(2)9-6-4-3-5-7-9/h4-11H,1-3H3;4-11H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;4-7H,1-3H3;3-8H,1-2H3.
What are the key properties of 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine?
1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine has a molecular weight of 1499.87 g/mol, XLogP of 30.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;2-(4-chlorophenyl)-4-methoxy-1-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;2-methoxy-4-phenyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);4-methyl-2-propan-2-ylpyridine is sourced from PubChem (CID 158257898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).