methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate

C16H20ClNO4 — CID 12961165

IUPACmethyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
SMILESCOC(=O)CCCCCCCn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C16H20ClNO4/c1-21-15(19)7-5-3-2-4-6-10-18-13-11-12(17)8-9-14(13)22-16(18)20/h8-9,11H,2-7,10H2,1H3
InChIKeyHAXKTAIYZUJVKQ-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.76
Rot. Bonds8

About methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate

methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate (PubChem CID 12961165) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
PubChem CID12961165
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Namemethyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate
SMILESCOC(=O)CCCCCCCn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C16H20ClNO4/c1-21-15(19)7-5-3-2-4-6-10-18-13-11-12(17)8-9-14(13)22-16(18)20/h8-9,11H,2-7,10H2,1H3
InChIKeyHAXKTAIYZUJVKQ-UHFFFAOYSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl chloride
CID 12547768
methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
CID 115233318
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
methyl 4-amino-4-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)butanoate
CID 62298655
3-(3-bromo-2-oxopropyl)-5-chloro-1,3-benzoxazol-2-one
CID 12577340
ethyl 4-[8-(4-chloroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
CID 122188320
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 90999176
methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9138841

Frequently Asked Questions

What is the IUPAC name of methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate?
The IUPAC name of methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate (CID 12961165) is methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate.
What is the SMILES notation for methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate?
The canonical SMILES for methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate is COC(=O)CCCCCCCn1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate?
The InChIKey is HAXKTAIYZUJVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-21-15(19)7-5-3-2-4-6-10-18-13-11-12(17)8-9-14(13)22-16(18)20/h8-9,11H,2-7,10H2,1H3.
What are the key properties of methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate?
methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate has a molecular weight of 325.79 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)octanoate is sourced from PubChem (CID 12961165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).