2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid

C24H31ClO4 — CID 142901561

IUPAC2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid
SMILESCCC(CC)(c1ccc(OCOC(C)(C)C)c(C)c1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C24H31ClO4/c1-7-24(8-2,18-9-11-19(22(26)27)20(25)14-18)17-10-12-21(16(3)13-17)28-15-29-23(4,5)6/h9-14H,7-8,15H2,1-6H3,(H,26,27)
InChIKeyCZUQMSDRAQLWJN-UHFFFAOYSA-N
MW418.96 g/mol
LogP6.60
Rot. Bonds8

About 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid

2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid (PubChem CID 142901561) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid
PubChem CID142901561
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid
SMILESCCC(CC)(c1ccc(OCOC(C)(C)C)c(C)c1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C24H31ClO4/c1-7-24(8-2,18-9-11-19(22(26)27)20(25)14-18)17-10-12-21(16(3)13-17)28-15-29-23(4,5)6/h9-14H,7-8,15H2,1-6H3,(H,26,27)
InChIKeyCZUQMSDRAQLWJN-UHFFFAOYSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid with MolForge

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Related Compounds

[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid
CID 142901666
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
CID 10387333
4-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methyl-N-(2-oxopropyl)benzamide
CID 142901597
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 11328417
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
CID 11476861

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid (CID 142901561) is 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid is CCC(CC)(c1ccc(OCOC(C)(C)C)c(C)c1)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid?
The InChIKey is CZUQMSDRAQLWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-7-24(8-2,18-9-11-19(22(26)27)20(25)14-18)17-10-12-21(16(3)13-17)28-15-29-23(4,5)6/h9-14H,7-8,15H2,1-6H3,(H,26,27).
What are the key properties of 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid?
2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid has a molecular weight of 418.96 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[3-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]pentan-3-yl]benzoic acid is sourced from PubChem (CID 142901561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).