6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C25H20N2O5 — CID 3153295

IUPAC6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1OCc1ccccc1
InChIInChI=1S/C25H20N2O5/c1-28-21-9-16(7-8-19(21)29-13-15-5-3-2-4-6-15)24-17-10-22-23(31-14-30-22)11-20(17)32-25(27)18(24)12-26/h2-11,24H,13-14,27H2,1H3
InChIKeyXVLZQJSQVKBDHN-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.22
Rot. Bonds5

About 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 3153295) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID3153295
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1OCc1ccccc1
InChIInChI=1S/C25H20N2O5/c1-28-21-9-16(7-8-19(21)29-13-15-5-3-2-4-6-15)24-17-10-22-23(31-14-30-22)11-20(17)32-25(27)18(24)12-26/h2-11,24H,13-14,27H2,1H3
InChIKeyXVLZQJSQVKBDHN-UHFFFAOYSA-N
XLogP4.22
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101606
6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3711479
(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106211
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19123175
(8S)-6-amino-8-[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005589
(8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102167
6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3577502
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51983901

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 3153295) is 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1OCc1ccccc1.
What is the InChIKey of 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is XVLZQJSQVKBDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-28-21-9-16(7-8-19(21)29-13-15-5-3-2-4-6-15)24-17-10-22-23(31-14-30-22)11-20(17)32-25(27)18(24)12-26/h2-11,24H,13-14,27H2,1H3.
What are the key properties of 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 428.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 3153295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).