1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol

C70H97ClO2 — CID 158346867

IUPAC1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol
SMILESCC(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(Cl)cc1.CC(C)Cc1ccc2ccccc2c1.CC(C)Cc1cccc(O)c1.CC(C)Cc1ccccc1
InChIInChI=1S/C14H16.C11H14O.C11H16.C10H13Cl.C10H14O.C10H14.C4H10/c1-11(2)9-12-7-8-13-5-3-4-6-14(13)10-12;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)7-9-3-5-10(11)6-4-9;1-8(2)6-9-4-3-5-10(11)7-9;1-9(2)8-10-6-4-3-5-7-10;1-4(2)3/h3-8,10-11H,9H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;3-5,7-8,11H,6H2,1-2H3;3-7,9H,8H2,1-2H3;4H,1-3H3
InChIKeyGRVKAJNCXKOCED-UHFFFAOYSA-N
MW1006.00 g/mol
LogP20.44
Rot. Bonds14

About 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol

1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol (PubChem CID 158346867) has the molecular formula C70H97ClO2 and a molecular weight of 1006.00 g/mol. Its IUPAC name is 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol.

Molecular Properties

Compound Name1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol
PubChem CID158346867
Molecular FormulaC70H97ClO2
Molecular Weight1006.00 g/mol
Exact Mass1004.72
IUPAC Name1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol
SMILESCC(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(Cl)cc1.CC(C)Cc1ccc2ccccc2c1.CC(C)Cc1cccc(O)c1.CC(C)Cc1ccccc1
InChIInChI=1S/C14H16.C11H14O.C11H16.C10H13Cl.C10H14O.C10H14.C4H10/c1-11(2)9-12-7-8-13-5-3-4-6-14(13)10-12;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)7-9-3-5-10(11)6-4-9;1-8(2)6-9-4-3-5-10(11)7-9;1-9(2)8-10-6-4-3-5-7-10;1-4(2)3/h3-8,10-11H,9H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;3-5,7-8,11H,6H2,1-2H3;3-7,9H,8H2,1-2H3;4H,1-3H3
InChIKeyGRVKAJNCXKOCED-UHFFFAOYSA-N
XLogP20.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.00
LogP ≤ 520.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol 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

3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
CID 166677264
1-(3-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
1-(4-chlorophenyl)-3-naphthalen-2-ylpropan-2-one
CID 90865264
ethane;3-methyl-1-propoxybutane;3-methyl-1-(2-propoxyethoxy)butane;2-methylpropylbenzene;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)naphthalene
CID 159192709
N'-[2-(4-chlorophenyl)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 4940235
N-(1-amino-2-naphthalen-2-ylethyl)-2-(4-chlorophenyl)propanamide
CID 67746148
3-naphthalen-2-yl-2-(naphthalen-1-ylmethyl)propanoic acid
CID 169444867
(3S)-4-naphthalen-2-yl-3-[(2-phenylacetyl)amino]butanoic acid
CID 67360770
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol?
The IUPAC name of 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol (CID 158346867) is 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol.
What is the SMILES notation for 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol?
The canonical SMILES for 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol is CC(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(Cl)cc1.CC(C)Cc1ccc2ccccc2c1.CC(C)Cc1cccc(O)c1.CC(C)Cc1ccccc1.
What is the InChIKey of 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol?
The InChIKey is GRVKAJNCXKOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C11H14O.C11H16.C10H13Cl.C10H14O.C10H14.C4H10/c1-11(2)9-12-7-8-13-5-3-4-6-14(13)10-12;1-9(2)11(12)8-10-6-4-3-5-7-10;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)7-9-3-5-10(11)6-4-9;1-8(2)6-9-4-3-5-10(11)7-9;1-9(2)8-10-6-4-3-5-7-10;1-4(2)3/h3-8,10-11H,9H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;3-5,7-8,11H,6H2,1-2H3;3-7,9H,8H2,1-2H3;4H,1-3H3.
What are the key properties of 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol?
1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol has a molecular weight of 1006.00 g/mol, XLogP of 20.44, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-methylpropyl)benzene;3-methylbutylbenzene;3-methyl-1-phenylbutan-2-one;2-methylpropane;2-methylpropylbenzene;2-(2-methylpropyl)naphthalene;3-(2-methylpropyl)phenol is sourced from PubChem (CID 158346867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).