methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate

C14H18ClNO4 — CID 59564312

IUPACmethyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Cl)c(NC2CCOCC2)cc1OC
InChIInChI=1S/C14H18ClNO4/c1-18-13-8-12(16-9-3-5-20-6-4-9)11(15)7-10(13)14(17)19-2/h7-9,16H,3-6H2,1-2H3
InChIKeyQEIBLBOCRZFSEC-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.73
Rot. Bonds4

About methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate

methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate (PubChem CID 59564312) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
PubChem CID59564312
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Cl)c(NC2CCOCC2)cc1OC
InChIInChI=1S/C14H18ClNO4/c1-18-13-8-12(16-9-3-5-20-6-4-9)11(15)7-10(13)14(17)19-2/h7-9,16H,3-6H2,1-2H3
InChIKeyQEIBLBOCRZFSEC-UHFFFAOYSA-N
XLogP2.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
5-chloro-2-methoxy-4-(piperidin-4-ylamino)benzamide
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methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2-amino-5-(oxan-4-ylamino)pyridine-4-carboxylate
CID 114194866
methyl 5-chloro-2-methoxy-4-(propylamino)benzoate
CID 18322280
4-methoxy-3-(oxan-4-ylamino)benzoic acid
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methyl 5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19170678
methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate
CID 97311590
N-[2-chloro-5-methoxy-4-(morpholine-4-carbonyl)phenyl]acetamide
CID 17257113
methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate
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methyl 3-chloro-4-(cyclobutylamino)-5-methoxybenzoate
CID 123475225
methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
CID 2789120

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate (CID 59564312) is methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate is COC(=O)c1cc(Cl)c(NC2CCOCC2)cc1OC.
What is the InChIKey of methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate?
The InChIKey is QEIBLBOCRZFSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-18-13-8-12(16-9-3-5-20-6-4-9)11(15)7-10(13)14(17)19-2/h7-9,16H,3-6H2,1-2H3.
What are the key properties of methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate?
methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate has a molecular weight of 299.75 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methoxy-4-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 59564312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).