3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid

C9H7Cl2FO4 — CID 170823794

IUPAC3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid
SMILESO=C(O)C(O)C(O)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C9H7Cl2FO4/c10-4-1-3(2-5(12)6(4)11)7(13)8(14)9(15)16/h1-2,7-8,13-14H,(H,15,16)
InChIKeyYRCOQQJOQPCMLZ-UHFFFAOYSA-N
MW269.06 g/mol
LogP1.61
Rot. Bonds3

About 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid

3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170823794) has the molecular formula C9H7Cl2FO4 and a molecular weight of 269.06 g/mol. Its IUPAC name is 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid
PubChem CID170823794
Molecular FormulaC9H7Cl2FO4
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid
SMILESO=C(O)C(O)C(O)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C9H7Cl2FO4/c10-4-1-3(2-5(12)6(4)11)7(13)8(14)9(15)16/h1-2,7-8,13-14H,(H,15,16)
InChIKeyYRCOQQJOQPCMLZ-UHFFFAOYSA-N
XLogP1.61
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoate
CID 171863889
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol
CID 171861860
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
CID 81155550
3-(4-acetyl-3-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824284
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
CID 170824371
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid (CID 170823794) is 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid is O=C(O)C(O)C(O)c1cc(F)c(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is YRCOQQJOQPCMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO4/c10-4-1-3(2-5(12)6(4)11)7(13)8(14)9(15)16/h1-2,7-8,13-14H,(H,15,16).
What are the key properties of 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid?
3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 269.06 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).