7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid

C27H37ClO3 — CID 67908291

IUPAC7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(CCCCCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C27H37ClO3/c1-26(2,3)19-27(4,5)21-13-17-23(18-14-21)31-24(25(29)30)10-8-6-7-9-20-11-15-22(28)16-12-20/h11-18,24H,6-10,19H2,1-5H3,(H,29,30)
InChIKeyAUYXMYLAVXFPSS-UHFFFAOYSA-N
MW445.04 g/mol
LogP7.69
Rot. Bonds11

About 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid

7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid (PubChem CID 67908291) has the molecular formula C27H37ClO3 and a molecular weight of 445.04 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
PubChem CID67908291
Molecular FormulaC27H37ClO3
Molecular Weight445.04 g/mol
Exact Mass444.24
IUPAC Name7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(CCCCCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C27H37ClO3/c1-26(2,3)19-27(4,5)21-13-17-23(18-14-21)31-24(25(29)30)10-8-6-7-9-20-11-15-22(28)16-12-20/h11-18,24H,6-10,19H2,1-5H3,(H,29,30)
InChIKeyAUYXMYLAVXFPSS-UHFFFAOYSA-N
XLogP7.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.04
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-6-(4-chlorophenyl)sulfonylhexanoic acid
CID 67908028
(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
CID 139204486
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
2-(4-chlorophenoxy)-3-(4-propylphenyl)propanoic acid
CID 44589957
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535737
4-(1-carboxydecoxy)benzoic acid
CID 23304106
2-(4-tert-butylphenoxy)-3-(3,5-dichlorophenyl)propanoic acid
CID 133245667
6-(4-chlorophenyl)sulfinyl-2-(4-methylphenoxy)hexanoic acid
CID 23181817

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid?
The IUPAC name of 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid (CID 67908291) is 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid is CC(C)(C)CC(C)(C)c1ccc(OC(CCCCCc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid?
The InChIKey is AUYXMYLAVXFPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClO3/c1-26(2,3)19-27(4,5)21-13-17-23(18-14-21)31-24(25(29)30)10-8-6-7-9-20-11-15-22(28)16-12-20/h11-18,24H,6-10,19H2,1-5H3,(H,29,30).
What are the key properties of 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid?
7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid has a molecular weight of 445.04 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid is sourced from PubChem (CID 67908291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).