2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one

C28H28F3NO6 — CID 143579222

IUPAC2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one
SMILESCO/C=C/COc1c2c(c(-c3ccc(C(F)(F)F)cc3)c3c1C(C1OC(=O)C(C)=C1C)N(C)CC3)OCO2
InChIInChI=1S/C28H28F3NO6/c1-15-16(2)27(33)38-23(15)22-21-19(10-11-32(22)3)20(17-6-8-18(9-7-17)28(29,30)31)24-26(37-14-36-24)25(21)35-13-5-12-34-4/h5-9,12,22-23H,10-11,13-14H2,1-4H3/b12-5+
InChIKeyNLLWOFHLWPBPPV-LFYBBSHMSA-N
MW531.53 g/mol
LogP5.43
Rot. Bonds6

About 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one

2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one (PubChem CID 143579222) has the molecular formula C28H28F3NO6 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one
PubChem CID143579222
Molecular FormulaC28H28F3NO6
Molecular Weight531.53 g/mol
Exact Mass531.19
IUPAC Name2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one
SMILESCO/C=C/COc1c2c(c(-c3ccc(C(F)(F)F)cc3)c3c1C(C1OC(=O)C(C)=C1C)N(C)CC3)OCO2
InChIInChI=1S/C28H28F3NO6/c1-15-16(2)27(33)38-23(15)22-21-19(10-11-32(22)3)20(17-6-8-18(9-7-17)28(29,30)31)24-26(37-14-36-24)25(21)35-13-5-12-34-4/h5-9,12,22-23H,10-11,13-14H2,1-4H3/b12-5+
InChIKeyNLLWOFHLWPBPPV-LFYBBSHMSA-N
XLogP5.43
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one with MolForge

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Related Compounds

6,7-dimethoxy-3-[4-methoxy-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 76806116
3-(9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one;ethane
CID 143955593
5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfinyl chloride
CID 143579200
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;hydron;chloride
CID 657273
4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573705
6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol
CID 90739598
(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 72708842
N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine
CID 174266260
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[12.10.0.02,10.04,8.015,23.018,22]tetracosa-2,4(8),9,15(23),16,18(22)-hexaen-24-one
CID 163089169
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate
CID 71491496
3-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 162617833
1-[(E)-2-methoxyethenyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 59729397

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one?
The IUPAC name of 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one (CID 143579222) is 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one.
What is the SMILES notation for 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one?
The canonical SMILES for 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one is CO/C=C/COc1c2c(c(-c3ccc(C(F)(F)F)cc3)c3c1C(C1OC(=O)C(C)=C1C)N(C)CC3)OCO2.
What is the InChIKey of 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one?
The InChIKey is NLLWOFHLWPBPPV-LFYBBSHMSA-N. The full InChI is InChI=1S/C28H28F3NO6/c1-15-16(2)27(33)38-23(15)22-21-19(10-11-32(22)3)20(17-6-8-18(9-7-17)28(29,30)31)24-26(37-14-36-24)25(21)35-13-5-12-34-4/h5-9,12,22-23H,10-11,13-14H2,1-4H3/b12-5+.
What are the key properties of 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one?
2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one has a molecular weight of 531.53 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-methoxyprop-2-enoxy]-6-methyl-9-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,4-dimethyl-2H-furan-5-one is sourced from PubChem (CID 143579222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).