6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C29H28ClNO6 — CID 126686463

About 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 126686463) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 126686463
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: CON(CCc1ccc(C2CC2)cc1)C(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
• InChI: InChI=1S/C29H28ClNO6/c1-35-31(14-12-18-2-4-19(5-3-18)20-6-7-20)28(32)21-8-10-22(11-9-21)37-27-17-26-24(16-25(27)30)23(29(33)34)13-15-36-26/h2-5,8-11,16-17,20,23H,6-7,12-15H2,1H3,(H,33,34)
• InChIKey: RPGYKFMYVJZMCJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 126686463) is 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

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

The canonical SMILES for 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is CON(CCc1ccc(C2CC2)cc1)C(=O)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.

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

The InChIKey is RPGYKFMYVJZMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-35-31(14-12-18-2-4-19(5-3-18)20-6-7-20)28(32)21-8-10-22(11-9-21)37-27-17-26-24(16-25(27)30)23(29(33)34)13-15-36-26/h2-5,8-11,16-17,20,23H,6-7,12-15H2,1H3,(H,33,34).

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

6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 522.00 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-[2-(4-cyclopropylphenyl)ethyl-methoxycarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 126686463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).