6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H26ClNO7 — CID 67080224

About 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67080224) has the molecular formula C27H26ClNO7 and a molecular weight of 511.96 g/mol. Its IUPAC name is 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 67080224
• Molecular Formula: C27H26ClNO7
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.14
• IUPAC Name: 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: COc1ccc(CC(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)OC)cc1
• InChI: InChI=1S/C27H26ClNO7/c1-33-18-7-3-16(4-8-18)13-25(34-2)29-26(30)17-5-9-19(10-6-17)36-24-15-23-21(14-22(24)28)20(27(31)32)11-12-35-23/h3-10,14-15,20,25H,11-13H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: JIFATBOUPZJGDE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The IUPAC name of 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67080224) is 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

What is the SMILES notation for 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The canonical SMILES for 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is COc1ccc(CC(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)OC)cc1.

What is the InChIKey of 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

The InChIKey is JIFATBOUPZJGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO7/c1-33-18-7-3-16(4-8-18)13-25(34-2)29-26(30)17-5-9-19(10-6-17)36-24-15-23-21(14-22(24)28)20(27(31)32)11-12-35-23/h3-10,14-15,20,25H,11-13H2,1-2H3,(H,29,30)(H,31,32).

What are the key properties of 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?

6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 511.96 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-[[1-methoxy-2-(4-methoxyphenyl)ethyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67080224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).