(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C22H17BrN2O5 — CID 126104064

IUPAC(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESC#CCOc1c(Br)cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OCC
InChIInChI=1S/C22H17BrN2O5/c1-3-5-27-21-15(23)6-12(7-19(21)26-4-2)20-13-8-17-18(29-11-28-17)9-16(13)30-22(25)14(20)10-24/h1,6-9,20H,4-5,11,25H2,2H3/t20-/m1/s1
InChIKeyNXHJVIOACDHDNS-HXUWFJFHSA-N
MW469.29 g/mol
LogP3.81
Rot. Bonds5

About (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126104064) has the molecular formula C22H17BrN2O5 and a molecular weight of 469.29 g/mol. Its IUPAC name is (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID126104064
Molecular FormulaC22H17BrN2O5
Molecular Weight469.29 g/mol
Exact Mass468.03
IUPAC Name(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESC#CCOc1c(Br)cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OCC
InChIInChI=1S/C22H17BrN2O5/c1-3-5-27-21-15(23)6-12(7-19(21)26-4-2)20-13-8-17-18(29-11-28-17)9-16(13)30-22(25)14(20)10-24/h1,6-9,20H,4-5,11,25H2,2H3/t20-/m1/s1
InChIKeyNXHJVIOACDHDNS-HXUWFJFHSA-N
XLogP3.81
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100473
6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 4530058
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3917986
(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51983901
(8R)-6-amino-8-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100419
(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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126125464
(8R)-6-amino-8-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005902
(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-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126104064) is (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is C#CCOc1c(Br)cc([C@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OCC.
What is the InChIKey of (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is NXHJVIOACDHDNS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17BrN2O5/c1-3-5-27-21-15(23)6-12(7-19(21)26-4-2)20-13-8-17-18(29-11-28-17)9-16(13)30-22(25)14(20)10-24/h1,6-9,20H,4-5,11,25H2,2H3/t20-/m1/s1.
What are the key properties of (8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8R)-6-amino-8-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 469.29 g/mol, XLogP of 3.81, 5 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-5-ethoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126104064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).