(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C19H16N2O5 — CID 51983901

IUPAC(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1O
InChIInChI=1S/C19H16N2O5/c1-2-23-15-5-10(3-4-13(15)22)18-11-6-16-17(25-9-24-16)7-14(11)26-19(21)12(18)8-20/h3-7,18,22H,2,9,21H2,1H3/t18-/m0/s1
InChIKeyNCKYDJHWIXMVAD-SFHVURJKSA-N
MW352.35 g/mol
LogP2.74
Rot. Bonds3

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

(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 51983901) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID51983901
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1O
InChIInChI=1S/C19H16N2O5/c1-2-23-15-5-10(3-4-13(15)22)18-11-6-16-17(25-9-24-16)7-14(11)26-19(21)12(18)8-20/h3-7,18,22H,2,9,21H2,1H3/t18-/m0/s1
InChIKeyNCKYDJHWIXMVAD-SFHVURJKSA-N
XLogP2.74
TPSA106.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
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
6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3711479
(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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126100419
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153295
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(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
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
(8R)-6-amino-8-(4-propan-2-ylphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752469

Frequently Asked Questions

What is the IUPAC name of (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 51983901) is (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)ccc1O.
What is the InChIKey of (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is NCKYDJHWIXMVAD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-23-15-5-10(3-4-13(15)22)18-11-6-16-17(25-9-24-16)7-14(11)26-19(21)12(18)8-20/h3-7,18,22H,2,9,21H2,1H3/t18-/m0/s1.
What are the key properties of (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 352.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 51983901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).