2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid

C36H24N2O7 — CID 134910472

IUPAC2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)c(O)c(-c3ccc(OCc4ccc5ccccc5n4)c(OCc4ccc5ccccc5n4)c3)oc12
InChIInChI=1S/C36H24N2O7/c39-32-26-8-5-9-27(36(41)42)35(26)45-34(33(32)40)23-14-17-30(43-19-24-15-12-21-6-1-3-10-28(21)37-24)31(18-23)44-20-25-16-13-22-7-2-4-11-29(22)38-25/h1-18,40H,19-20H2,(H,41,42)
InChIKeyYPRYBGKSOYCWTJ-UHFFFAOYSA-N
MW596.60 g/mol
LogP7.12
Rot. Bonds8

About 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid

2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid (PubChem CID 134910472) has the molecular formula C36H24N2O7 and a molecular weight of 596.60 g/mol. Its IUPAC name is 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid.

Molecular Properties

Compound Name2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid
PubChem CID134910472
Molecular FormulaC36H24N2O7
Molecular Weight596.60 g/mol
Exact Mass596.16
IUPAC Name2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid
SMILESO=C(O)c1cccc2c(=O)c(O)c(-c3ccc(OCc4ccc5ccccc5n4)c(OCc4ccc5ccccc5n4)c3)oc12
InChIInChI=1S/C36H24N2O7/c39-32-26-8-5-9-27(36(41)42)35(26)45-34(33(32)40)23-14-17-30(43-19-24-15-12-21-6-1-3-10-28(21)37-24)31(18-23)44-20-25-16-13-22-7-2-4-11-29(22)38-25/h1-18,40H,19-20H2,(H,41,42)
InChIKeyYPRYBGKSOYCWTJ-UHFFFAOYSA-N
XLogP7.12
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-{2-Methyl-4-oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-yl}-propionic acid
CID 9935613
3-(3-(2-Quinolinylmethyloxy)phenoxymethyl)benzoic acid
CID 9952064
4-oxo-2-(4-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-8-carboxylic acid
CID 10502162
2-[3-hydroxy-4-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10503760
4-Oxo-2-[3-((E)-2-quinolin-2-yl-vinyl)-phenyl]-4H-chromene-8-carboxylic acid
CID 10526098
6-bromo-4-oxo-2-(3-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10553494
4-oxo-2-(3-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10574284
5-fluoro-2-hydroxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10575236
4-oxo-2-(3-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-6-carboxylic acid
CID 10598159
6-bromo-4-oxo-2-(4-(quinolin-2-ylmethoxy)phenyl)-4H-chromene-8-carboxylic acid
CID 10649109
2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10694890
4-Hydroxy-3-(3-(3-(quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10717271

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid?
The IUPAC name of 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid (CID 134910472) is 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid.
What is the SMILES notation for 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid?
The canonical SMILES for 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid is O=C(O)c1cccc2c(=O)c(O)c(-c3ccc(OCc4ccc5ccccc5n4)c(OCc4ccc5ccccc5n4)c3)oc12.
What is the InChIKey of 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid?
The InChIKey is YPRYBGKSOYCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O7/c39-32-26-8-5-9-27(36(41)42)35(26)45-34(33(32)40)23-14-17-30(43-19-24-15-12-21-6-1-3-10-28(21)37-24)31(18-23)44-20-25-16-13-22-7-2-4-11-29(22)38-25/h1-18,40H,19-20H2,(H,41,42).
What are the key properties of 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid?
2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid has a molecular weight of 596.60 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(quinolin-2-ylmethoxy)phenyl]-3-hydroxy-4-oxochromene-8-carboxylic acid is sourced from PubChem (CID 134910472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).