6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid

C13H14ClFN2O4 — CID 107528879

IUPAC6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C13H14ClFN2O4/c14-9-6-5-8(15)7-10(9)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21)
InChIKeyKVVWVIMMVFFLIS-UHFFFAOYSA-N
MW316.72 g/mol
LogP2.77
Rot. Bonds6

About 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid

6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 107528879) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
PubChem CID107528879
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C13H14ClFN2O4/c14-9-6-5-8(15)7-10(9)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21)
InChIKeyKVVWVIMMVFFLIS-UHFFFAOYSA-N
XLogP2.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 52.77
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

6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447201
5-[(5-fluoro-2-methylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931858
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389
5-[(4-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931821
5-[(2,3-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931983
4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28939564
4-[(2-chlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746375
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
5-[(3-chloro-2-methylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931571
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
5-(2-bromo-5-fluoroanilino)-5-oxopentanoic acid
CID 104573927

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid (CID 107528879) is 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)Nc1cc(F)ccc1Cl.
What is the InChIKey of 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is KVVWVIMMVFFLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-9-6-5-8(15)7-10(9)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid?
6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 316.72 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 107528879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).