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

C21H15ClN2O5 — CID 4530058

IUPAC6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESC#CCOc1c(Cl)cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OC
InChIInChI=1S/C21H15ClN2O5/c1-3-4-26-20-14(22)5-11(6-18(20)25-2)19-12-7-16-17(28-10-27-16)8-15(12)29-21(24)13(19)9-23/h1,5-8,19H,4,10,24H2,2H3
InChIKeyTUAGWFBGIWOLKG-UHFFFAOYSA-N
MW410.81 g/mol
LogP3.31
Rot. Bonds4

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

6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 4530058) has the molecular formula C21H15ClN2O5 and a molecular weight of 410.81 g/mol. Its IUPAC name is 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID4530058
Molecular FormulaC21H15ClN2O5
Molecular Weight410.81 g/mol
Exact Mass410.07
IUPAC Name6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESC#CCOc1c(Cl)cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OC
InChIInChI=1S/C21H15ClN2O5/c1-3-4-26-20-14(22)5-11(6-18(20)25-2)19-12-7-16-17(28-10-27-16)8-15(12)29-21(24)13(19)9-23/h1,5-8,19H,4,10,24H2,2H3
InChIKeyTUAGWFBGIWOLKG-UHFFFAOYSA-N
XLogP3.31
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.31
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

(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
(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
(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
(8R)-6-amino-8-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106232
(4S)-2-amino-4-(3,5-dichloro-4-prop-2-ynoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144481
(8R)-6-amino-8-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126114086
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
6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3711479

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 4530058) is 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is C#CCOc1c(Cl)cc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OC.
What is the InChIKey of 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is TUAGWFBGIWOLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5/c1-3-4-26-20-14(22)5-11(6-18(20)25-2)19-12-7-16-17(28-10-27-16)8-15(12)29-21(24)13(19)9-23/h1,5-8,19H,4,10,24H2,2H3.
What are the key properties of 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 410.81 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 4530058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).