2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C20H20N2O3 — CID 3112858

IUPAC2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C20H20N2O3/c1-2-3-10-24-15-7-4-13(5-8-15)19-16-9-6-14(23)11-18(16)25-20(22)17(19)12-21/h4-9,11,19,23H,2-3,10,22H2,1H3
InChIKeyVNJQJPORORMYHM-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.79
Rot. Bonds5

About 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 3112858) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID3112858
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
InChIInChI=1S/C20H20N2O3/c1-2-3-10-24-15-7-4-13(5-8-15)19-16-9-6-14(23)11-18(16)25-20(22)17(19)12-21/h4-9,11,19,23H,2-3,10,22H2,1H3
InChIKeyVNJQJPORORMYHM-UHFFFAOYSA-N
XLogP3.79
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,7-diamino-4-(4-propoxyphenyl)-4H-chromene-3-carbonitrile
CID 40841877
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1312537
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121288
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 3112858) is 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1.
What is the InChIKey of 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is VNJQJPORORMYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-3-10-24-15-7-4-13(5-8-15)19-16-9-6-14(23)11-18(16)25-20(22)17(19)12-21/h4-9,11,19,23H,2-3,10,22H2,1H3.
What are the key properties of 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 336.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3112858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).