6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid

C24H19ClN2O5 — CID 171549075

IUPAC6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccccn3)c(C)c(=O)c2c1
InChIInChI=1S/C24H19ClN2O5/c1-12-10-15(14(3)31-18-7-8-19(25)27-20(18)24(29)30)23-16(11-12)21(28)13(2)22(32-23)17-6-4-5-9-26-17/h4-11,14H,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeyNZRUJBGZEIMFSH-CQSZACIVSA-N
MW450.88 g/mol
LogP5.36
Rot. Bonds5

About 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid

6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid (PubChem CID 171549075) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid
PubChem CID171549075
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccccn3)c(C)c(=O)c2c1
InChIInChI=1S/C24H19ClN2O5/c1-12-10-15(14(3)31-18-7-8-19(25)27-20(18)24(29)30)23-16(11-12)21(28)13(2)22(32-23)17-6-4-5-9-26-17/h4-11,14H,1-3H3,(H,29,30)/t14-/m1/s1
InChIKeyNZRUJBGZEIMFSH-CQSZACIVSA-N
XLogP5.36
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid (CID 171549075) is 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccccn3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid?
The InChIKey is NZRUJBGZEIMFSH-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-12-10-15(14(3)31-18-7-8-19(25)27-20(18)24(29)30)23-16(11-12)21(28)13(2)22(32-23)17-6-4-5-9-26-17/h4-11,14H,1-3H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid?
6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid has a molecular weight of 450.88 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 171549075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).