4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid

C12H14F2N2O4 — CID 62866805

IUPAC4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
SMILESCOCCCNC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H14F2N2O4/c1-20-4-2-3-15-12(19)16-10-6-9(14)8(13)5-7(10)11(17)18/h5-6H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFQZXIOYCYXISOQ-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.82
Rot. Bonds6

About 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid

4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid (PubChem CID 62866805) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
PubChem CID62866805
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
SMILESCOCCCNC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H14F2N2O4/c1-20-4-2-3-15-12(19)16-10-6-9(14)8(13)5-7(10)11(17)18/h5-6H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFQZXIOYCYXISOQ-UHFFFAOYSA-N
XLogP1.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
1-(2,5-difluorophenyl)-3-(3-methoxypropyl)urea
CID 47193946
1-(4-chloro-2-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47032179
4-methoxy-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 115412206
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
CID 122087937
1-(2-fluorophenyl)-3-[3-(2-methoxyethoxy)propyl]urea
CID 24588095
4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431240
1-(2-ethoxy-4-fluorophenyl)-3-(3-methoxypropyl)urea
CID 47237738
1-(2,3-difluorophenyl)-3-(5-methoxypentyl)urea
CID 86871522
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 62866986

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid (CID 62866805) is 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid is COCCCNC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid?
The InChIKey is FQZXIOYCYXISOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-20-4-2-3-15-12(19)16-10-6-9(14)8(13)5-7(10)11(17)18/h5-6H,2-4H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid?
4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid has a molecular weight of 288.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62866805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).