2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one

C22H17NO4 — CID 102238752

IUPAC2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
SMILESC=CCn1cc2c(=O)c(OC)ccc-2c2ccc3cc4c(cc3c21)OCO4
InChIInChI=1S/C22H17NO4/c1-3-8-23-11-17-14(6-7-18(25-2)22(17)24)15-5-4-13-9-19-20(27-12-26-19)10-16(13)21(15)23/h3-7,9-11H,1,8,12H2,2H3
InChIKeyCLBKJYZDUMSMRU-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.18
Rot. Bonds3

About 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one

2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one (PubChem CID 102238752) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one.

Molecular Properties

Compound Name2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
PubChem CID102238752
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
SMILESC=CCn1cc2c(=O)c(OC)ccc-2c2ccc3cc4c(cc3c21)OCO4
InChIInChI=1S/C22H17NO4/c1-3-8-23-11-17-14(6-7-18(25-2)22(17)24)15-5-4-13-9-19-20(27-12-26-19)10-16(13)21(15)23/h3-7,9-11H,1,8,12H2,2H3
InChIKeyCLBKJYZDUMSMRU-UHFFFAOYSA-N
XLogP4.18
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238774
3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one
CID 53497030
N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
CID 163032476
1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 144759738
18-methoxy-5,7,14-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one
CID 135196704
5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one
CID 101151005
12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one
CID 166628163
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564527
3-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-4-ol
CID 101444899
17-methoxy-21-[(3,4,5-trifluorophenyl)methyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,14,17,19-heptaen-16-one
CID 24781296
(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
5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827013

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The IUPAC name of 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one (CID 102238752) is 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one.
What is the SMILES notation for 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The canonical SMILES for 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one is C=CCn1cc2c(=O)c(OC)ccc-2c2ccc3cc4c(cc3c21)OCO4.
What is the InChIKey of 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The InChIKey is CLBKJYZDUMSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-3-8-23-11-17-14(6-7-18(25-2)22(17)24)15-5-4-13-9-19-20(27-12-26-19)10-16(13)21(15)23/h3-7,9-11H,1,8,12H2,2H3.
What are the key properties of 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one has a molecular weight of 359.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one is sourced from PubChem (CID 102238752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).