4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid

C11H10F2O4 — CID 118817498

IUPAC4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid
SMILESO=CCCc1cc(OC(F)F)ccc1C(=O)O
InChIInChI=1S/C11H10F2O4/c12-11(13)17-8-3-4-9(10(15)16)7(6-8)2-1-5-14/h3-6,11H,1-2H2,(H,15,16)
InChIKeyKBMVPWWWFRPWPE-UHFFFAOYSA-N
MW244.19 g/mol
LogP2.12
Rot. Bonds6

About 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid

4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid (PubChem CID 118817498) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid
PubChem CID118817498
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid
SMILESO=CCCc1cc(OC(F)F)ccc1C(=O)O
InChIInChI=1S/C11H10F2O4/c12-11(13)17-8-3-4-9(10(15)16)7(6-8)2-1-5-14/h3-6,11H,1-2H2,(H,15,16)
InChIKeyKBMVPWWWFRPWPE-UHFFFAOYSA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
3-[4-(difluoromethoxy)-2-sulfanylphenyl]propanal
CID 118818662
3-[4-(difluoromethoxy)-2-ethoxyphenyl]propanal
CID 118834404
4-methoxy-2-(2-oxoethyl)benzoic acid
CID 75466148
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
CID 118829937
(E)-3-[2-(3-chloropropyl)-4-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 118814050
4-(3-oxopropoxy)phthalic acid
CID 57222594
2-[2-[4-(difluoromethoxy)phenyl]acetyl]benzoic acid
CID 147173854
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid?
The IUPAC name of 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid (CID 118817498) is 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid is O=CCCc1cc(OC(F)F)ccc1C(=O)O.
What is the InChIKey of 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid?
The InChIKey is KBMVPWWWFRPWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4/c12-11(13)17-8-3-4-9(10(15)16)7(6-8)2-1-5-14/h3-6,11H,1-2H2,(H,15,16).
What are the key properties of 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid?
4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid has a molecular weight of 244.19 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-(3-oxopropyl)benzoic acid is sourced from PubChem (CID 118817498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).