8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C21H17BrN2O5 — CID 123494027

IUPAC8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILES[H]/N=C1\Oc2cc3c(cc2C(c2cc(Br)c(OCC=C)c(OC)c2)C1C#N)OCO3
InChIInChI=1S/C21H17BrN2O5/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/h3,5-8,13,19,24H,1,4,10H2,2H3/b24-21-
InChIKeyPSHBLZVBVRAIIN-FLFQWRMESA-N
MW457.28 g/mol
LogP4.39
Rot. Bonds5

About 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 123494027) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID123494027
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILES[H]/N=C1\Oc2cc3c(cc2C(c2cc(Br)c(OCC=C)c(OC)c2)C1C#N)OCO3
InChIInChI=1S/C21H17BrN2O5/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/h3,5-8,13,19,24H,1,4,10H2,2H3/b24-21-
InChIKeyPSHBLZVBVRAIIN-FLFQWRMESA-N
XLogP4.39
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 123494027) is 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is [H]/N=C1\Oc2cc3c(cc2C(c2cc(Br)c(OCC=C)c(OC)c2)C1C#N)OCO3.
What is the InChIKey of 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is PSHBLZVBVRAIIN-FLFQWRMESA-N. The full InChI is InChI=1S/C21H17BrN2O5/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/h3,5-8,13,19,24H,1,4,10H2,2H3/b24-21-.
What are the key properties of 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 457.28 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 123494027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).