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

C30H25NO6 — CID 14842370

IUPAC4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc2c(=O)cc(C(=O)O)oc12
InChIInChI=1S/C30H25NO6/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/h3-5,7-16H,2,6,17-18H2,1H3,(H,33,34)
InChIKeyHVHAZQMBAZKRIP-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.15
Rot. Bonds9

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

4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid (PubChem CID 14842370) has the molecular formula C30H25NO6 and a molecular weight of 495.53 g/mol. Its IUPAC name is 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
PubChem CID14842370
Molecular FormulaC30H25NO6
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC Name4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc2c(=O)cc(C(=O)O)oc12
InChIInChI=1S/C30H25NO6/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/h3-5,7-16H,2,6,17-18H2,1H3,(H,33,34)
InChIKeyHVHAZQMBAZKRIP-UHFFFAOYSA-N
XLogP6.15
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.15
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]chromene-2-carboxylic acid?
The IUPAC name of 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid (CID 14842370) is 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid is CCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)ccc2c(=O)cc(C(=O)O)oc12.
What is the InChIKey of 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid?
The InChIKey is HVHAZQMBAZKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO6/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/h3-5,7-16H,2,6,17-18H2,1H3,(H,33,34).
What are the key properties of 4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid?
4-oxo-8-propyl-7-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid has a molecular weight of 495.53 g/mol, XLogP of 6.15, 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]chromene-2-carboxylic acid is sourced from PubChem (CID 14842370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).