6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid

C14H16ClNO5 — CID 43579926

IUPAC6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H16ClNO5/c1-21-14(20)9-6-7-10(15)11(8-9)16-12(17)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyVGWOUHKSNXPRDP-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.71
Rot. Bonds7

About 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid

6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid (PubChem CID 43579926) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
PubChem CID43579926
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H16ClNO5/c1-21-14(20)9-6-7-10(15)11(8-9)16-12(17)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyVGWOUHKSNXPRDP-UHFFFAOYSA-N
XLogP2.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
5-[2-chloro-5-(dimethylcarbamoyl)anilino]-5-oxopentanoic acid
CID 60940816
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
4-amino-5-(2-chloro-5-methoxycarbonylanilino)-5-oxopentanoic acid
CID 64896803
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
methyl 3-[4-(3-bromophenoxy)butanoylamino]-4-chlorobenzoate
CID 31525526
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid (CID 43579926) is 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid is COC(=O)c1ccc(Cl)c(NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid?
The InChIKey is VGWOUHKSNXPRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-21-14(20)9-6-7-10(15)11(8-9)16-12(17)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid?
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid has a molecular weight of 313.74 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 43579926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).