2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

C20H19NO6 — CID 153356306

IUPAC2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(CO)n3)ccc12
InChIInChI=1S/C20H19NO6/c1-11-15-6-7-17(26-10-14-5-3-4-13(9-22)21-14)12(2)19(15)27-20(25)16(11)8-18(23)24/h3-7,22H,8-10H2,1-2H3,(H,23,24)
InChIKeyXXEFQJPWQPILSV-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.50
Rot. Bonds6

About 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (PubChem CID 153356306) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
PubChem CID153356306
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(CO)n3)ccc12
InChIInChI=1S/C20H19NO6/c1-11-15-6-7-17(26-10-14-5-3-4-13(9-22)21-14)12(2)19(15)27-20(25)16(11)8-18(23)24/h3-7,22H,8-10H2,1-2H3,(H,23,24)
InChIKeyXXEFQJPWQPILSV-UHFFFAOYSA-N
XLogP2.50
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (CID 153356306) is 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(CO)n3)ccc12.
What is the InChIKey of 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is XXEFQJPWQPILSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-11-15-6-7-17(26-10-14-5-3-4-13(9-22)21-14)12(2)19(15)27-20(25)16(11)8-18(23)24/h3-7,22H,8-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 369.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 153356306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).