8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde

C28H21F3N2O3 — CID 133053711

IUPAC8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde
SMILESCN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Cc1cc(C=O)cc(-c3nc4ccccc4o3)c1O2
InChIInChI=1S/C28H21F3N2O3/c1-26(2)20-14-18(28(29,30)31)8-9-22(20)33(3)27(26)11-10-17-12-16(15-34)13-19(24(17)36-27)25-32-21-6-4-5-7-23(21)35-25/h4-15H,1-3H3
InChIKeyCNRVTJZYXUDNJQ-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.86
Rot. Bonds2

About 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde

8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde (PubChem CID 133053711) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde.

Molecular Properties

Compound Name8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde
PubChem CID133053711
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde
SMILESCN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Cc1cc(C=O)cc(-c3nc4ccccc4o3)c1O2
InChIInChI=1S/C28H21F3N2O3/c1-26(2)20-14-18(28(29,30)31)8-9-22(20)33(3)27(26)11-10-17-12-16(15-34)13-19(24(17)36-27)25-32-21-6-4-5-7-23(21)35-25/h4-15H,1-3H3
InChIKeyCNRVTJZYXUDNJQ-UHFFFAOYSA-N
XLogP6.86
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde?
The IUPAC name of 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde (CID 133053711) is 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde.
What is the SMILES notation for 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde?
The canonical SMILES for 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde is CN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Cc1cc(C=O)cc(-c3nc4ccccc4o3)c1O2.
What is the InChIKey of 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde?
The InChIKey is CNRVTJZYXUDNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c1-26(2)20-14-18(28(29,30)31)8-9-22(20)33(3)27(26)11-10-17-12-16(15-34)13-19(24(17)36-27)25-32-21-6-4-5-7-23(21)35-25/h4-15H,1-3H3.
What are the key properties of 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde?
8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde has a molecular weight of 490.48 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzoxazol-2-yl)-1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-carbaldehyde is sourced from PubChem (CID 133053711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).