6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid

C27H18ClNO6 — CID 14842374

IUPAC6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c(Cl)ccc2o1
InChIInChI=1S/C27H18ClNO6/c28-20-11-12-23-25(22(30)13-24(35-23)27(31)32)26(20)34-14-16-5-9-19(10-6-16)33-15-18-8-7-17-3-1-2-4-21(17)29-18/h1-13H,14-15H2,(H,31,32)
InChIKeyIRKUXNBIEIVUPT-UHFFFAOYSA-N
MW487.90 g/mol
LogP5.85
Rot. Bonds7

About 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid

6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid (PubChem CID 14842374) has the molecular formula C27H18ClNO6 and a molecular weight of 487.90 g/mol. Its IUPAC name is 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
PubChem CID14842374
Molecular FormulaC27H18ClNO6
Molecular Weight487.90 g/mol
Exact Mass487.08
IUPAC Name6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c(Cl)ccc2o1
InChIInChI=1S/C27H18ClNO6/c28-20-11-12-23-25(22(30)13-24(35-23)27(31)32)26(20)34-14-16-5-9-19(10-6-16)33-15-18-8-7-17-3-1-2-4-21(17)29-18/h1-13H,14-15H2,(H,31,32)
InChIKeyIRKUXNBIEIVUPT-UHFFFAOYSA-N
XLogP5.85
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.90
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid?
The IUPAC name of 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid (CID 14842374) is 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid is O=C(O)c1cc(=O)c2c(OCc3ccc(OCc4ccc5ccccc5n4)cc3)c(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid?
The InChIKey is IRKUXNBIEIVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClNO6/c28-20-11-12-23-25(22(30)13-24(35-23)27(31)32)26(20)34-14-16-5-9-19(10-6-16)33-15-18-8-7-17-3-1-2-4-21(17)29-18/h1-13H,14-15H2,(H,31,32).
What are the key properties of 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid?
6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid has a molecular weight of 487.90 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-5-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]chromene-2-carboxylic acid is sourced from PubChem (CID 14842374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).