7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid

C31H25BrCl2N2O4 — CID 69163460

About 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid

7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid (PubChem CID 69163460) has the molecular formula C31H25BrCl2N2O4 and a molecular weight of 640.36 g/mol. Its IUPAC name is 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
• PubChem CID: 69163460
• Molecular Formula: C31H25BrCl2N2O4
• Molecular Weight: 640.36 g/mol
• Exact Mass: 638.04
• IUPAC Name: 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
• SMILES: CCC1=C(c2ccc(Cl)cc2Cl)Oc2cc(Br)ccc2C12CCC2.O=C(O)c1[nH]nc2c1COc1ccccc1-2
• InChI: InChI=1S/C20H17BrCl2O.C11H8N2O3/c1-2-15-19(14-6-5-13(22)11-17(14)23)24-18-10-12(21)4-7-16(18)20(15)8-3-9-20;14-11(15)10-7-5-16-8-4-2-1-3-6(8)9(7)12-13-10/h4-7,10-11H,2-3,8-9H2,1H3;1-4H,5H2,(H,12,13)(H,14,15)
• InChIKey: RJHWGXOMRFUEFO-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 84.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.36
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid?

The IUPAC name of 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid (CID 69163460) is 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid.

What is the SMILES notation for 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid?

The canonical SMILES for 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid is CCC1=C(c2ccc(Cl)cc2Cl)Oc2cc(Br)ccc2C12CCC2.O=C(O)c1[nH]nc2c1COc1ccccc1-2.

What is the InChIKey of 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid?

The InChIKey is RJHWGXOMRFUEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl2O.C11H8N2O3/c1-2-15-19(14-6-5-13(22)11-17(14)23)24-18-10-12(21)4-7-16(18)20(15)8-3-9-20;14-11(15)10-7-5-16-8-4-2-1-3-6(8)9(7)12-13-10/h4-7,10-11H,2-3,8-9H2,1H3;1-4H,5H2,(H,12,13)(H,14,15).

What are the key properties of 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid?

7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid has a molecular weight of 640.36 g/mol, XLogP of 9.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-(2,4-dichlorophenyl)-3-ethylspiro[chromene-4,1'-cyclobutane];2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 69163460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).