4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid

C12H13ClFNO5 — CID 170830634

IUPAC4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C12H13ClFNO5/c1-5(16)15-4-10(17)11(18)7-2-8(13)6(12(19)20)3-9(7)14/h2-3,10-11,17-18H,4H2,1H3,(H,15,16)(H,19,20)
InChIKeyKPASGOPGMJSBAQ-UHFFFAOYSA-N
MW305.69 g/mol
LogP0.71
Rot. Bonds5

About 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid

4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid (PubChem CID 170830634) has the molecular formula C12H13ClFNO5 and a molecular weight of 305.69 g/mol. Its IUPAC name is 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
PubChem CID170830634
Molecular FormulaC12H13ClFNO5
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C12H13ClFNO5/c1-5(16)15-4-10(17)11(18)7-2-8(13)6(12(19)20)3-9(7)14/h2-3,10-11,17-18H,4H2,1H3,(H,15,16)(H,19,20)
InChIKeyKPASGOPGMJSBAQ-UHFFFAOYSA-N
XLogP0.71
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
CID 170830723
N-[2,3-dihydroxy-3-(2,4,5-trifluorophenyl)propyl]acetamide
CID 170829875
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
N-[3-(5-amino-2,4-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830125
N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830014
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
CID 170830322
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
N-[2,3-dihydroxy-3-(2,3,5-trichlorophenyl)propyl]acetamide
CID 170829873
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
N-[3-(2-bromo-5-fluoro-4-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170831474

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
The IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid (CID 170830634) is 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid.
What is the SMILES notation for 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
The canonical SMILES for 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid is CC(=O)NCC(O)C(O)c1cc(Cl)c(C(=O)O)cc1F.
What is the InChIKey of 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
The InChIKey is KPASGOPGMJSBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO5/c1-5(16)15-4-10(17)11(18)7-2-8(13)6(12(19)20)3-9(7)14/h2-3,10-11,17-18H,4H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid?
4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid has a molecular weight of 305.69 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid is sourced from PubChem (CID 170830634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).