2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile

C23H22N2O3 — CID 15731727

IUPAC2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile
SMILESCOc1cc2c(OC)c(c1)CCCC1=CC(=C(C#N)C#N)C=C(CCC2)C1=O
InChIInChI=1S/C23H22N2O3/c1-27-21-11-17-7-3-5-15-9-19(20(13-24)14-25)10-16(22(15)26)6-4-8-18(12-21)23(17)28-2/h9-12H,3-8H2,1-2H3
InChIKeyGELYMICIIGGKIG-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.14
Rot. Bonds2

About 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile

2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile (PubChem CID 15731727) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile.

Molecular Properties

Compound Name2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile
PubChem CID15731727
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile
SMILESCOc1cc2c(OC)c(c1)CCCC1=CC(=C(C#N)C#N)C=C(CCC2)C1=O
InChIInChI=1S/C23H22N2O3/c1-27-21-11-17-7-3-5-15-9-19(20(13-24)14-25)10-16(22(15)26)6-4-8-18(12-21)23(17)28-2/h9-12H,3-8H2,1-2H3
InChIKeyGELYMICIIGGKIG-UHFFFAOYSA-N
XLogP4.14
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,15,23-trimethoxytetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 102526280
14-methoxybicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol
CID 11196307
6,13,21-tritert-butyl-23,24,25-trimethoxytetracyclo[17.3.1.14,8.111,15]pentacosa-1(22),4,6,8(25),11,13,15(24),19(23),20-nonaene
CID 15320227
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
7-tert-butyl-15,17,18-trimethoxytricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaene-3,11-dione
CID 15249086
5,13,19,27-tetratert-butyl-29,30,31,32-tetramethoxypentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene
CID 10676603
2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzonitrile
CID 81305874
3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile
CID 159267506
6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;ethane;propane
CID 143278523
tricyclo[10.3.1.14,8]heptadeca-1(15),4,7,12-tetraene-6,14,16,17-tetrone
CID 10107799
16-methoxybicyclo[10.3.1]hexadeca-1(16),12,14-triene
CID 14816261
11-methoxybicyclo[5.3.1]undeca-1(11),7,9-triene
CID 14737390

Frequently Asked Questions

What is the IUPAC name of 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile?
The IUPAC name of 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile (CID 15731727) is 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile.
What is the SMILES notation for 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile?
The canonical SMILES for 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile is COc1cc2c(OC)c(c1)CCCC1=CC(=C(C#N)C#N)C=C(CCC2)C1=O.
What is the InChIKey of 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile?
The InChIKey is GELYMICIIGGKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-27-21-11-17-7-3-5-15-9-19(20(13-24)14-25)10-16(22(15)26)6-4-8-18(12-21)23(17)28-2/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile?
2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile has a molecular weight of 374.44 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15,17-dimethoxy-18-oxo-7-tricyclo[11.3.1.15,9]octadeca-1(16),5,8,13(17),14-pentaenylidene)propanedinitrile is sourced from PubChem (CID 15731727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).