2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile

C20H18N2O6 — CID 102565317

IUPAC2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C20H18N2O6/c1-23-10-4-5-11-14(6-10)28-20(22)13(8-21)16(11)12-7-15(24-2)18-19(17(12)25-3)27-9-26-18/h4-7,16H,9,22H2,1-3H3
InChIKeyPWJUVXSGKRLKIG-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.66
Rot. Bonds4

About 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile

2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile (PubChem CID 102565317) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile
PubChem CID102565317
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile
SMILESCOc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1OC)OCO2
InChIInChI=1S/C20H18N2O6/c1-23-10-4-5-11-14(6-10)28-20(22)13(8-21)16(11)12-7-15(24-2)18-19(17(12)25-3)27-9-26-18/h4-7,16H,9,22H2,1-3H3
InChIKeyPWJUVXSGKRLKIG-UHFFFAOYSA-N
XLogP2.66
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(8R)-6-amino-8-(2,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014603
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
(4S)-2-amino-4-(2-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613713
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
(4R)-2-amino-7-methoxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 8613742
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19128442
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19122385
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123091

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile (CID 102565317) is 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile is COc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(OC)c2c(c1OC)OCO2.
What is the InChIKey of 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile?
The InChIKey is PWJUVXSGKRLKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-23-10-4-5-11-14(6-10)28-20(22)13(8-21)16(11)12-7-15(24-2)18-19(17(12)25-3)27-9-26-18/h4-7,16H,9,22H2,1-3H3.
What are the key properties of 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile?
2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile has a molecular weight of 382.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-7-methoxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 102565317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).