methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate

C25H20F3NO5 — CID 176571177

IUPACmethyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C=CC1(O2)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc2C1(C)C
InChIInChI=1S/C25H20F3NO5/c1-23(2)17-10-15-16(25(26,27)28)11-21(30)33-20(15)12-18(17)29(3)24(23)8-7-13-9-14(22(31)32-4)5-6-19(13)34-24/h5-12H,1-4H3
InChIKeyDEMWOVLOGCEHOD-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.13
Rot. Bonds1

About methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate

methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate (PubChem CID 176571177) has the molecular formula C25H20F3NO5 and a molecular weight of 471.43 g/mol. Its IUPAC name is methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate.

Molecular Properties

Compound Namemethyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate
PubChem CID176571177
Molecular FormulaC25H20F3NO5
Molecular Weight471.43 g/mol
Exact Mass471.13
IUPAC Namemethyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C=CC1(O2)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc2C1(C)C
InChIInChI=1S/C25H20F3NO5/c1-23(2)17-10-15-16(25(26,27)28)11-21(30)33-20(15)12-18(17)29(3)24(23)8-7-13-9-14(22(31)32-4)5-6-19(13)34-24/h5-12H,1-4H3
InChIKeyDEMWOVLOGCEHOD-UHFFFAOYSA-N
XLogP5.13
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate with MolForge

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Related Compounds

1-Isopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid 4-ethoxycarbonyl-phenyl ester
CID 10069273
1,4,4-Trimethyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid 4-ethoxycarbonyl-phenyl ester
CID 10384337
Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, molybdatetungstatephosphate
CID 3086218
6-(4-Acetylphenyl)-7-(diethylamino)chromen-2-one
CID 56594214
Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-2'-carboxylic acid, 6'-(diethylamino)-3-oxo-, ethyl ester
CID 54208764
1',3',3'-Trimethyl-1',3'-dihydrospiro[chromene-2,2'-indole]-6-carbaldehyde
CID 2847629
phenyl 6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 53700114
phenyl 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 53898682
[2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54293269
3'-[Acetyl(ethyl)amino]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 58058097
3-[Heptyl(methyl)amino]-1-methoxy-9-(trifluoromethyl)benzo[c]chromen-6-one
CID 58806937
phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 87248245

Frequently Asked Questions

What is the IUPAC name of methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate?
The IUPAC name of methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate (CID 176571177) is methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate.
What is the SMILES notation for methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate?
The canonical SMILES for methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate is COC(=O)c1ccc2c(c1)C=CC1(O2)N(C)c2cc3oc(=O)cc(C(F)(F)F)c3cc2C1(C)C.
What is the InChIKey of methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate?
The InChIKey is DEMWOVLOGCEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO5/c1-23(2)17-10-15-16(25(26,27)28)11-21(30)33-20(15)12-18(17)29(3)24(23)8-7-13-9-14(22(31)32-4)5-6-19(13)34-24/h5-12H,1-4H3.
What are the key properties of methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate?
methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate has a molecular weight of 471.43 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6',6',8'-trimethyl-2'-oxo-4'-(trifluoromethyl)spiro[chromene-2,7'-pyrano[3,2-f]indole]-6-carboxylate is sourced from PubChem (CID 176571177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).