2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C20H17BrN2O4 — CID 4146481

IUPAC2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC=CCOc1c(Br)cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C20H17BrN2O4/c1-3-6-26-19-15(21)7-11(8-17(19)25-2)18-13-5-4-12(24)9-16(13)27-20(23)14(18)10-22/h3-5,7-9,18,24H,1,6,23H2,2H3
InChIKeyPARWIKPWCCVERE-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.95
Rot. Bonds5

About 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 4146481) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID4146481
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESC=CCOc1c(Br)cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC
InChIInChI=1S/C20H17BrN2O4/c1-3-6-26-19-15(21)7-11(8-17(19)25-2)18-13-5-4-12(24)9-16(13)27-20(23)14(18)10-22/h3-5,7-9,18,24H,1,6,23H2,2H3
InChIKeyPARWIKPWCCVERE-UHFFFAOYSA-N
XLogP3.95
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 647131
6-amino-8-(3-bromo-4,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3260826
2-amino-7-hydroxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 3381736
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
2-amino-4-(3-bromophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 10108957
2-Amino-7-bromo-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-chromene
CID 10183404
2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 10202130
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7,8-dimethyl-4H-chromene-3-carbonitrile
CID 22395342
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350
2-Amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2831075
8-bromo-7-methoxy-4-(3,4,5-trimethoxyphenyl)-2H-chromene
CID 57379431

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 4146481) is 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is C=CCOc1c(Br)cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC.
What is the InChIKey of 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is PARWIKPWCCVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c1-3-6-26-19-15(21)7-11(8-17(19)25-2)18-13-5-4-12(24)9-16(13)27-20(23)14(18)10-22/h3-5,7-9,18,24H,1,6,23H2,2H3.
What are the key properties of 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 429.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 4146481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).