3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid

C23H18ClNO5 — CID 71460816

IUPAC3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc4ccc(Cl)cc4n3)ccc12
InChIInChI=1S/C23H18ClNO5/c1-13-18-7-6-17(11-21(18)30-23(28)19(13)8-9-22(26)27)29-12-16-5-3-14-2-4-15(24)10-20(14)25-16/h2-7,10-11H,8-9,12H2,1H3,(H,26,27)
InChIKeyJGESENKRFIEGLJ-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.90
Rot. Bonds6

About 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid

3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (PubChem CID 71460816) has the molecular formula C23H18ClNO5 and a molecular weight of 423.85 g/mol. Its IUPAC name is 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
PubChem CID71460816
Molecular FormulaC23H18ClNO5
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc4ccc(Cl)cc4n3)ccc12
InChIInChI=1S/C23H18ClNO5/c1-13-18-7-6-17(11-21(18)30-23(28)19(13)8-9-22(26)27)29-12-16-5-3-14-2-4-15(24)10-20(14)25-16/h2-7,10-11H,8-9,12H2,1H3,(H,26,27)
InChIKeyJGESENKRFIEGLJ-UHFFFAOYSA-N
XLogP4.90
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.90
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 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The IUPAC name of 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid (CID 71460816) is 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc4ccc(Cl)cc4n3)ccc12.
What is the InChIKey of 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
The InChIKey is JGESENKRFIEGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5/c1-13-18-7-6-17(11-21(18)30-23(28)19(13)8-9-22(26)27)29-12-16-5-3-14-2-4-15(24)10-20(14)25-16/h2-7,10-11H,8-9,12H2,1H3,(H,26,27).
What are the key properties of 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid?
3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid has a molecular weight of 423.85 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(7-chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid is sourced from PubChem (CID 71460816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).