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

C26H19BrCl2N2O5 — CID 126100473

IUPAC(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19BrCl2N2O5/c1-2-32-23-6-14(5-18(27)25(23)33-11-13-3-4-15(28)7-19(13)29)24-16-8-21-22(35-12-34-21)9-20(16)36-26(31)17(24)10-30/h3-9,24H,2,11-12,31H2,1H3/t24-/m1/s1
InChIKeyCCAMRUCJBBQMOV-XMMPIXPASA-N
MW590.26 g/mol
LogP6.68
Rot. Bonds6

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

(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126100473) has the molecular formula C26H19BrCl2N2O5 and a molecular weight of 590.26 g/mol. Its IUPAC name is (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID126100473
Molecular FormulaC26H19BrCl2N2O5
Molecular Weight590.26 g/mol
Exact Mass587.99
IUPAC Name(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19BrCl2N2O5/c1-2-32-23-6-14(5-18(27)25(23)33-11-13-3-4-15(28)7-19(13)29)24-16-8-21-22(35-12-34-21)9-20(16)36-26(31)17(24)10-30/h3-9,24H,2,11-12,31H2,1H3/t24-/m1/s1
InChIKeyCCAMRUCJBBQMOV-XMMPIXPASA-N
XLogP6.68
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.26
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126125464
(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138721
(8R)-6-amino-8-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100419
(8S)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102971
(8R)-6-amino-8-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102977
(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126104064
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
(8R)-6-amino-8-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005902
6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3711479
(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687
(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-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108471

Frequently Asked Questions

What is the IUPAC name of (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (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) is (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is CCAMRUCJBBQMOV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H19BrCl2N2O5/c1-2-32-23-6-14(5-18(27)25(23)33-11-13-3-4-15(28)7-19(13)29)24-16-8-21-22(35-12-34-21)9-20(16)36-26(31)17(24)10-30/h3-9,24H,2,11-12,31H2,1H3/t24-/m1/s1.
What are the key properties of (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 590.26 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-amino-8-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126100473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).