6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C30H25ClN2O6 — CID 159340474

About 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 159340474) has the molecular formula C30H25ClN2O6 and a molecular weight of 544.99 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 159340474
• Molecular Formula: C30H25ClN2O6
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.14
• IUPAC Name: 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: COc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)O)CCO5)cc3)nc2)c(C)n1
• InChI: InChI=1S/C30H25ClN2O6/c1-17-22(9-10-29(33-17)37-2)19-3-6-20(32-16-19)13-26(34)18-4-7-21(8-5-18)39-28-15-27-24(14-25(28)31)23(30(35)36)11-12-38-27/h3-10,14-16,23H,11-13H2,1-2H3,(H,35,36)
• InChIKey: HTYJXMYHDTTWMU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 159340474) is 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)O)CCO5)cc3)nc2)c(C)n1.

What is the InChIKey of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is HTYJXMYHDTTWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O6/c1-17-22(9-10-29(33-17)37-2)19-3-6-20(32-16-19)13-26(34)18-4-7-21(8-5-18)39-28-15-27-24(14-25(28)31)23(30(35)36)11-12-38-27/h3-10,14-16,23H,11-13H2,1-2H3,(H,35,36).

What are the key properties of 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 544.99 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 159340474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).