2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid

C16H20Cl4O3 — CID 88732738

IUPAC2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid
SMILESCOc1ccc(C(Cl)(Cl)CC(Cl)C(C)(C)CC(Cl)C(=O)O)cc1
InChIInChI=1S/C16H20Cl4O3/c1-15(2,8-12(17)14(21)22)13(18)9-16(19,20)10-4-6-11(23-3)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)
InChIKeyITESAMIMXLTHOI-UHFFFAOYSA-N
MW402.15 g/mol
LogP5.43
Rot. Bonds8

About 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid

2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid (PubChem CID 88732738) has the molecular formula C16H20Cl4O3 and a molecular weight of 402.15 g/mol. Its IUPAC name is 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid.

Molecular Properties

Compound Name2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid
PubChem CID88732738
Molecular FormulaC16H20Cl4O3
Molecular Weight402.15 g/mol
Exact Mass400.02
IUPAC Name2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid
SMILESCOc1ccc(C(Cl)(Cl)CC(Cl)C(C)(C)CC(Cl)C(=O)O)cc1
InChIInChI=1S/C16H20Cl4O3/c1-15(2,8-12(17)14(21)22)13(18)9-16(19,20)10-4-6-11(23-3)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)
InChIKeyITESAMIMXLTHOI-UHFFFAOYSA-N
XLogP5.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.15
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,5,7,7-tetrachloro-7-(4-chlorophenyl)-4,4-dimethylheptanoic acid
CID 88718254
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
2-ethyl-3-hydroxy-3-(4-methoxyphenyl)pentanoic acid
CID 62396819
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
CID 175409188
2-chloro-2-(4-methoxyphenyl)propanal
CID 174937779

Frequently Asked Questions

What is the IUPAC name of 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid?
The IUPAC name of 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid (CID 88732738) is 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid.
What is the SMILES notation for 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid?
The canonical SMILES for 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid is COc1ccc(C(Cl)(Cl)CC(Cl)C(C)(C)CC(Cl)C(=O)O)cc1.
What is the InChIKey of 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid?
The InChIKey is ITESAMIMXLTHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl4O3/c1-15(2,8-12(17)14(21)22)13(18)9-16(19,20)10-4-6-11(23-3)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid?
2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid has a molecular weight of 402.15 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,7-tetrachloro-7-(4-methoxyphenyl)-4,4-dimethylheptanoic acid is sourced from PubChem (CID 88732738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).