4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol

C30H27NO6 — CID 76514522

IUPAC4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol
SMILESCOc1cc(C=CC2c3c(ccc(OC)c3OC)-c3ccc4cc5c(cc4c3N2C)OCO5)ccc1O
InChIInChI=1S/C30H27NO6/c1-31-22(10-5-17-6-11-23(32)25(13-17)34-3)28-19(9-12-24(33-2)30(28)35-4)20-8-7-18-14-26-27(37-16-36-26)15-21(18)29(20)31/h5-15,22,32H,16H2,1-4H3
InChIKeyZIYIJVVDMMSTPS-UHFFFAOYSA-N
MW497.55 g/mol
LogP6.17
Rot. Bonds5

About 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol

4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol (PubChem CID 76514522) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol
PubChem CID76514522
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol
SMILESCOc1cc(C=CC2c3c(ccc(OC)c3OC)-c3ccc4cc5c(cc4c3N2C)OCO5)ccc1O
InChIInChI=1S/C30H27NO6/c1-31-22(10-5-17-6-11-23(32)25(13-17)34-3)28-19(9-12-24(33-2)30(28)35-4)20-8-7-18-14-26-27(37-16-36-26)15-21(18)29(20)31/h5-15,22,32H,16H2,1-4H3
InChIKeyZIYIJVVDMMSTPS-UHFFFAOYSA-N
XLogP6.17
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 24811394
(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 163070816
(23R)-15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-ol
CID 163171748
2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)ethyl acetate
CID 162909352
24-methyl-23-propan-2-yloxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 71530458
tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane
CID 15518231
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 44820134
(6R)-3,8,9-trimethoxy-5-methyl-6H-benzo[c]phenanthridine-2,6-diol
CID 163159403
N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
CID 163032476
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 139242591

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol (CID 76514522) is 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol is COc1cc(C=CC2c3c(ccc(OC)c3OC)-c3ccc4cc5c(cc4c3N2C)OCO5)ccc1O.
What is the InChIKey of 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol?
The InChIKey is ZIYIJVVDMMSTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c1-31-22(10-5-17-6-11-23(32)25(13-17)34-3)28-19(9-12-24(33-2)30(28)35-4)20-8-7-18-14-26-27(37-16-36-26)15-21(18)29(20)31/h5-15,22,32H,16H2,1-4H3.
What are the key properties of 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol?
4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol has a molecular weight of 497.55 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol is sourced from PubChem (CID 76514522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).