methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate

C16H15ClN2O5 — CID 118706696

IUPACmethyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccnc1
InChIInChI=1S/C16H15ClN2O5/c1-24-16(23)14-10(15(17)12(21)7-11(14)20)4-5-13(22)19-9-3-2-6-18-8-9/h2-3,6-8,20-21H,4-5H2,1H3,(H,19,22)
InChIKeyCTXBWYDUHKJEND-UHFFFAOYSA-N
MW350.76 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate

methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate (PubChem CID 118706696) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate
PubChem CID118706696
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Namemethyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccnc1
InChIInChI=1S/C16H15ClN2O5/c1-24-16(23)14-10(15(17)12(21)7-11(14)20)4-5-13(22)19-9-3-2-6-18-8-9/h2-3,6-8,20-21H,4-5H2,1H3,(H,19,22)
InChIKeyCTXBWYDUHKJEND-UHFFFAOYSA-N
XLogP2.50
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
CID 132992911
2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-[2-(1-methylpyrrol-2-yl)ethyl]acetamide
CID 10886077
2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide
CID 10962319
2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide
CID 11038712
Methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-2-ylamino)propyl]benzoate
CID 118706695
14-(4-Methylpyridin-1-ium-1-yl)tetradecyl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate bromide
CID 164609093
14-(4-Methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide
CID 164626064
Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate
CID 66562797
Methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate
CID 66562888
Methyl 3-chloro-2-[2-[2-[(4-fluorophenyl)methyl]-3-pyridinyl]ethyl]-4,6-dihydroxybenzoate
CID 137521329
Methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-4-ylamino)propyl]benzoate
CID 118706697
Methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyrimidin-5-ylamino)propyl]benzoate
CID 118706700

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate?
The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate (CID 118706696) is methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate?
The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccnc1.
What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate?
The InChIKey is CTXBWYDUHKJEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-24-16(23)14-10(15(17)12(21)7-11(14)20)4-5-13(22)19-9-3-2-6-18-8-9/h2-3,6-8,20-21H,4-5H2,1H3,(H,19,22).
What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate?
methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate has a molecular weight of 350.76 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate is sourced from PubChem (CID 118706696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).