7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

C19H19NO4 — CID 10041984

IUPAC7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
SMILESCOc1ccc(C2(C#N)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C19H19NO4/c1-21-15-6-5-13(8-17(15)23-3)19(11-20)10-12-7-16(22-2)18(24-4)9-14(12)19/h5-9H,10H2,1-4H3
InChIKeyUTYNQWLHEJFYKC-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.09
Rot. Bonds5

About 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile (PubChem CID 10041984) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
PubChem CID10041984
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
SMILESCOc1ccc(C2(C#N)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C19H19NO4/c1-21-15-6-5-13(8-17(15)23-3)19(11-20)10-12-7-16(22-2)18(24-4)9-14(12)19/h5-9H,10H2,1-4H3
InChIKeyUTYNQWLHEJFYKC-UHFFFAOYSA-N
XLogP3.09
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842265
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
4,5,13,14,19,20-hexamethoxyhexacyclo[7.7.7.01,9.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaene
CID 11605307
2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
CID 12827590
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-1H-naphthalene-2,2-dicarbonitrile
CID 132992655
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
4-(2,3-dihydro-1H-inden-2-ylamino)-1-(3,4-dimethoxyphenyl)cyclohexane-1-carbonitrile;hydrochloride
CID 14392041
4-(1-tert-butylcyclopropyl)-1,2-dimethoxybenzene
CID 58988277
3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile (CID 10041984) is 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile is COc1ccc(C2(C#N)Cc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile?
The InChIKey is UTYNQWLHEJFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-21-15-6-5-13(8-17(15)23-3)19(11-20)10-12-7-16(22-2)18(24-4)9-14(12)19/h5-9H,10H2,1-4H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile?
7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile has a molecular weight of 325.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile is sourced from PubChem (CID 10041984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).