2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C19H17BrN2O4 — CID 2943493

IUPAC2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C19H17BrN2O4/c1-3-25-16-7-10(6-14(20)18(16)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3
InChIKeyBCRZIMJRBPUSJG-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.78
Rot. Bonds4

About 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 2943493) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID2943493
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC
InChIInChI=1S/C19H17BrN2O4/c1-3-25-16-7-10(6-14(20)18(16)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3
InChIKeyBCRZIMJRBPUSJG-UHFFFAOYSA-N
XLogP3.78
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126135316
(4S)-2-amino-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138687
(4S)-2-amino-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138721
2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143250
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4S)-2-amino-4-(3-ethoxy-4-prop-2-enoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138517
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
CID 10205969
(4S)-2-amino-4-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137224

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 2943493) is 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is CCOc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is BCRZIMJRBPUSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-3-25-16-7-10(6-14(20)18(16)24-2)17-12-5-4-11(23)8-15(12)26-19(22)13(17)9-21/h4-8,17,23H,3,22H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 417.26 g/mol, XLogP of 3.78, 4 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-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2943493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).