6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C26H21ClN2O5 — CID 3711479

IUPAC6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H21ClN2O5/c1-2-30-22-9-15(7-8-20(22)31-13-16-5-3-4-6-19(16)27)25-17-10-23-24(33-14-32-23)11-21(17)34-26(29)18(25)12-28/h3-11,25H,2,13-14,29H2,1H3
InChIKeyJTRWDPHBDWWRKW-UHFFFAOYSA-N
MW476.92 g/mol
LogP5.26
Rot. Bonds6

About 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 3711479) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID3711479
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H21ClN2O5/c1-2-30-22-9-15(7-8-20(22)31-13-16-5-3-4-6-19(16)27)25-17-10-23-24(33-14-32-23)11-21(17)34-26(29)18(25)12-28/h3-11,25H,2,13-14,29H2,1H3
InChIKeyJTRWDPHBDWWRKW-UHFFFAOYSA-N
XLogP5.26
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
(8S)-6-amino-8-[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005589
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51983901
6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153295
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19127535
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19127571
(8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102167
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100473
(8R)-6-amino-8-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100419

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 3711479) is 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is CCOc1cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1OCc1ccccc1Cl.
What is the InChIKey of 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is JTRWDPHBDWWRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-2-30-22-9-15(7-8-20(22)31-13-16-5-3-4-6-19(16)27)25-17-10-23-24(33-14-32-23)11-21(17)34-26(29)18(25)12-28/h3-11,25H,2,13-14,29H2,1H3.
What are the key properties of 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 476.92 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 3711479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).