6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C27H22Cl3NO5 — CID 67080313

About 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67080313) has the molecular formula C27H22Cl3NO5 and a molecular weight of 546.83 g/mol. Its IUPAC name is 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• PubChem CID: 67080313
• Molecular Formula: C27H22Cl3NO5
• Molecular Weight: 546.83 g/mol
• Exact Mass: 545.06
• IUPAC Name: 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
• SMILES: O=C(NCCC=Cc1ccc(Cl)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1
• InChI: InChI=1S/C27H22Cl3NO5/c28-18-7-4-16(22(29)13-18)3-1-2-11-31-26(32)17-5-8-19(9-6-17)36-25-15-24-21(14-23(25)30)20(27(33)34)10-12-35-24/h1,3-9,13-15,20H,2,10-12H2,(H,31,32)(H,33,34)
• InChIKey: VUOCUNRXTOOPIP-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.83
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67080313) is 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

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

The canonical SMILES for 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is O=C(NCCC=Cc1ccc(Cl)cc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1.

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

The InChIKey is VUOCUNRXTOOPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3NO5/c28-18-7-4-16(22(29)13-18)3-1-2-11-31-26(32)17-5-8-19(9-6-17)36-25-15-24-21(14-23(25)30)20(27(33)34)10-12-35-24/h1,3-9,13-15,20H,2,10-12H2,(H,31,32)(H,33,34).

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

6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 546.83 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67080313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).