5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid

C16H14ClFO3 — CID 69110744

IUPAC5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C16H14ClFO3/c1-2-7-21-15-6-4-10(8-12(15)16(19)20)11-3-5-14(18)13(17)9-11/h3-6,8-9H,2,7H2,1H3,(H,19,20)
InChIKeyLQDMIVMQJQTZIU-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.63
Rot. Bonds5

About 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid

5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid (PubChem CID 69110744) has the molecular formula C16H14ClFO3 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
PubChem CID69110744
Molecular FormulaC16H14ClFO3
Molecular Weight308.74 g/mol
Exact Mass308.06
IUPAC Name5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C16H14ClFO3/c1-2-7-21-15-6-4-10(8-12(15)16(19)20)11-3-5-14(18)13(17)9-11/h3-6,8-9H,2,7H2,1H3,(H,19,20)
InChIKeyLQDMIVMQJQTZIU-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
5-(3-propan-2-ylphenyl)-2-propoxybenzoic acid
CID 69114760
5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
5-chloro-2-propoxybenzoyl chloride
CID 12863236
5-iodo-2-propoxybenzoic acid
CID 10804556
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
CID 69208522
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid (CID 69110744) is 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid is CCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid?
The InChIKey is LQDMIVMQJQTZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO3/c1-2-7-21-15-6-4-10(8-12(15)16(19)20)11-3-5-14(18)13(17)9-11/h3-6,8-9H,2,7H2,1H3,(H,19,20).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid?
5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid has a molecular weight of 308.74 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid is sourced from PubChem (CID 69110744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).