4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid

C30H27NO6 — CID 15675880

IUPAC4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc2c1OC(C(=O)O)CC2=O
InChIInChI=1S/C30H27NO6/c1-2-6-24-27(14-13-23-26(32)16-28(30(33)34)37-29(23)24)36-17-19-7-5-9-22(15-19)35-18-21-12-11-20-8-3-4-10-25(20)31-21/h3-5,7-15,28H,2,6,16-18H2,1H3,(H,33,34)
InChIKeyAKGGYSQRBUBTMP-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.76
Rot. Bonds9

About 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid

4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid (PubChem CID 15675880) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid
PubChem CID15675880
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc2c1OC(C(=O)O)CC2=O
InChIInChI=1S/C30H27NO6/c1-2-6-24-27(14-13-23-26(32)16-28(30(33)34)37-29(23)24)36-17-19-7-5-9-22(15-19)35-18-21-12-11-20-8-3-4-10-25(20)31-21/h3-5,7-15,28H,2,6,16-18H2,1H3,(H,33,34)
InChIKeyAKGGYSQRBUBTMP-UHFFFAOYSA-N
XLogP5.76
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
The IUPAC name of 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid (CID 15675880) is 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid is CCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc2c1OC(C(=O)O)CC2=O.
What is the InChIKey of 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
The InChIKey is AKGGYSQRBUBTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c1-2-6-24-27(14-13-23-26(32)16-28(30(33)34)37-29(23)24)36-17-19-7-5-9-22(15-19)35-18-21-12-11-20-8-3-4-10-25(20)31-21/h3-5,7-15,28H,2,6,16-18H2,1H3,(H,33,34).
What are the key properties of 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid?
4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 15675880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).