[2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate

C21H16ClNO5 — CID 163391927

IUPAC[2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(C)cccc2C(=O)Oc2cncc(Cl)c2)c1O
InChIInChI=1S/C21H16ClNO5/c1-12-5-3-7-16(18(12)24)20(25)28-19-13(2)6-4-8-17(19)21(26)27-15-9-14(22)10-23-11-15/h3-11,24H,1-2H3
InChIKeyUNCPYHNWMSLFFV-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.50
Rot. Bonds4

About [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate

[2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate (PubChem CID 163391927) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate
PubChem CID163391927
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name[2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(C)cccc2C(=O)Oc2cncc(Cl)c2)c1O
InChIInChI=1S/C21H16ClNO5/c1-12-5-3-7-16(18(12)24)20(25)28-19-13(2)6-4-8-17(19)21(26)27-15-9-14(22)10-23-11-15/h3-11,24H,1-2H3
InChIKeyUNCPYHNWMSLFFV-UHFFFAOYSA-N
XLogP4.50
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate (CID 163391927) is [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)Oc2c(C)cccc2C(=O)Oc2cncc(Cl)c2)c1O.
What is the InChIKey of [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is UNCPYHNWMSLFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-12-5-3-7-16(18(12)24)20(25)28-19-13(2)6-4-8-17(19)21(26)27-15-9-14(22)10-23-11-15/h3-11,24H,1-2H3.
What are the key properties of [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate?
[2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 397.81 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-3-pyridinyl)oxycarbonyl]-6-methylphenyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 163391927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).