4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid

C18H19ClO4 — CID 175656993

IUPAC4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
SMILESCc1cc(OCCCOc2ccc(C(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C18H19ClO4/c1-12-10-16(11-13(2)17(12)19)23-9-3-8-22-15-6-4-14(5-7-15)18(20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyWIIOLMQOZOGYBT-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.50
Rot. Bonds7

About 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid

4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid (PubChem CID 175656993) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
PubChem CID175656993
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
SMILESCc1cc(OCCCOc2ccc(C(=O)O)cc2)cc(C)c1Cl
InChIInChI=1S/C18H19ClO4/c1-12-10-16(11-13(2)17(12)19)23-9-3-8-22-15-6-4-14(5-7-15)18(20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyWIIOLMQOZOGYBT-UHFFFAOYSA-N
XLogP4.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 175656787
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353571
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
4-[3-(2-methylphenyl)propoxy]benzoic acid
CID 70113014

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid?
The IUPAC name of 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid (CID 175656993) is 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid is Cc1cc(OCCCOc2ccc(C(=O)O)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid?
The InChIKey is WIIOLMQOZOGYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-12-10-16(11-13(2)17(12)19)23-9-3-8-22-15-6-4-14(5-7-15)18(20)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid?
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid has a molecular weight of 334.80 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid is sourced from PubChem (CID 175656993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).