(4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C36H35Cl2FN2O4 — CID 58713743

About (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 58713743) has the molecular formula C36H35Cl2FN2O4 and a molecular weight of 649.59 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

• Compound Name: (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
• PubChem CID: 58713743
• Molecular Formula: C36H35Cl2FN2O4
• Molecular Weight: 649.59 g/mol
• Exact Mass: 648.20
• IUPAC Name: (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21O[C@H](COCc2ccc(Cl)cc2)[C@@H](COCc2ccc(Cl)cc2)O1
• InChI: InChI=1S/C36H35Cl2FN2O4/c1-35-18-26-19-40-41(31-14-12-30(39)13-15-31)32(26)17-27(35)3-2-16-36(35)44-33(22-42-20-24-4-8-28(37)9-5-24)34(45-36)23-43-21-25-6-10-29(38)11-7-25/h4-15,17,19,33-34H,2-3,16,18,20-23H2,1H3/t33-,34-,35?/m1/s1
• InChIKey: OGSNHUQYRIIHBG-ORITWGEGSA-N
• XLogP: 8.36
• TPSA: 54.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

The IUPAC name of (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 58713743) is (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

What is the SMILES notation for (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

The canonical SMILES for (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21O[C@H](COCc2ccc(Cl)cc2)[C@@H](COCc2ccc(Cl)cc2)O1.

What is the InChIKey of (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

The InChIKey is OGSNHUQYRIIHBG-ORITWGEGSA-N. The full InChI is InChI=1S/C36H35Cl2FN2O4/c1-35-18-26-19-40-41(31-14-12-30(39)13-15-31)32(26)17-27(35)3-2-16-36(35)44-33(22-42-20-24-4-8-28(37)9-5-24)34(45-36)23-43-21-25-6-10-29(38)11-7-25/h4-15,17,19,33-34H,2-3,16,18,20-23H2,1H3/t33-,34-,35?/m1/s1.

What are the key properties of (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?

(4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 649.59 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 58713743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).