2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

C29H25Cl2FO5 — CID 130319273

About 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 130319273) has the molecular formula C29H25Cl2FO5 and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
• PubChem CID: 130319273
• Molecular Formula: C29H25Cl2FO5
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.11
• IUPAC Name: 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCC(c1ccc(OC/C(Cc3c(Cl)cccc3Cl)=C(/O)C3CC3)cc1F)O2
• InChI: InChI=1S/C29H25Cl2FO5/c30-23-2-1-3-24(31)22(23)13-19(28(33)16-4-5-16)15-36-20-8-9-21(25(32)14-20)27-11-6-17-12-18(29(34)35)7-10-26(17)37-27/h1-3,7-10,12,14,16,27,33H,4-6,11,13,15H2,(H,34,35)/b28-19+
• InChIKey: BCGCKSLIVUTVSO-TURZUDJPSA-N
• XLogP: 7.74
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

The IUPAC name of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 130319273) is 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

What is the SMILES notation for 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

The canonical SMILES for 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCC(c1ccc(OC/C(Cc3c(Cl)cccc3Cl)=C(/O)C3CC3)cc1F)O2.

What is the InChIKey of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

The InChIKey is BCGCKSLIVUTVSO-TURZUDJPSA-N. The full InChI is InChI=1S/C29H25Cl2FO5/c30-23-2-1-3-24(31)22(23)13-19(28(33)16-4-5-16)15-36-20-8-9-21(25(32)14-20)27-11-6-17-12-18(29(34)35)7-10-26(17)37-27/h1-3,7-10,12,14,16,27,33H,4-6,11,13,15H2,(H,34,35)/b28-19+.

What are the key properties of 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?

2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 543.42 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-3-hydroxyprop-2-enoxy]-2-fluorophenyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 130319273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).