5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]

C27H26F3NO3 — CID 58596608

IUPAC5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]
SMILESCOc1cc2c(cc1OC)C(C)(C)C1(C=Cc3c(ccc4cc(C(F)(F)F)c(C)cc34)O1)N2C
InChIInChI=1S/C27H26F3NO3/c1-15-11-18-16(12-19(15)27(28,29)30)7-8-22-17(18)9-10-26(34-22)25(2,3)20-13-23(32-5)24(33-6)14-21(20)31(26)4/h7-14H,1-6H3
InChIKeyWBMYSJSQWZCVIP-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.71
Rot. Bonds2

About 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]

5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] (PubChem CID 58596608) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole].

Molecular Properties

Compound Name5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]
PubChem CID58596608
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]
SMILESCOc1cc2c(cc1OC)C(C)(C)C1(C=Cc3c(ccc4cc(C(F)(F)F)c(C)cc34)O1)N2C
InChIInChI=1S/C27H26F3NO3/c1-15-11-18-16(12-19(15)27(28,29)30)7-8-22-17(18)9-10-26(34-22)25(2,3)20-13-23(32-5)24(33-6)14-21(20)31(26)4/h7-14H,1-6H3
InChIKeyWBMYSJSQWZCVIP-UHFFFAOYSA-N
XLogP6.71
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
The IUPAC name of 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] (CID 58596608) is 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole].
What is the SMILES notation for 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
The canonical SMILES for 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] is COc1cc2c(cc1OC)C(C)(C)C1(C=Cc3c(ccc4cc(C(F)(F)F)c(C)cc34)O1)N2C.
What is the InChIKey of 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
The InChIKey is WBMYSJSQWZCVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-15-11-18-16(12-19(15)27(28,29)30)7-8-22-17(18)9-10-26(34-22)25(2,3)20-13-23(32-5)24(33-6)14-21(20)31(26)4/h7-14H,1-6H3.
What are the key properties of 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole]?
5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] has a molecular weight of 469.50 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5',6'-dimethoxy-1',3',3',9-tetramethyl-8-(trifluoromethyl)spiro[benzo[f]chromene-3,2'-indole] is sourced from PubChem (CID 58596608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).