2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid

C19H19NO5 — CID 153356300

IUPAC2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCCn3cccc3)ccc12
InChIInChI=1S/C19H19NO5/c1-12-14-5-6-16(24-10-9-20-7-3-4-8-20)13(2)18(14)25-19(23)15(12)11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyUPCVCHAJRGEMEX-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.92
Rot. Bonds6

About 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid

2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid (PubChem CID 153356300) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid
PubChem CID153356300
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCCn3cccc3)ccc12
InChIInChI=1S/C19H19NO5/c1-12-14-5-6-16(24-10-9-20-7-3-4-8-20)13(2)18(14)25-19(23)15(12)11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyUPCVCHAJRGEMEX-UHFFFAOYSA-N
XLogP2.92
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid?
The IUPAC name of 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid (CID 153356300) is 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid?
The canonical SMILES for 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCCn3cccc3)ccc12.
What is the InChIKey of 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid?
The InChIKey is UPCVCHAJRGEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-14-5-6-16(24-10-9-20-7-3-4-8-20)13(2)18(14)25-19(23)15(12)11-17(21)22/h3-8H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid?
2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid has a molecular weight of 341.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-2-oxo-7-(2-pyrrol-1-ylethoxy)chromen-3-yl]acetic acid is sourced from PubChem (CID 153356300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).