2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C22H18N2O2 — CID 2840046

IUPAC2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2c1ccc1ccccc21
InChIInChI=1S/C22H18N2O2/c1-2-25-19-10-6-5-9-16(19)20-17-12-11-14-7-3-4-8-15(14)21(17)26-22(24)18(20)13-23/h3-12,20H,2,24H2,1H3
InChIKeyQVEMPKSEMXYMKT-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.46
Rot. Bonds3

About 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 2840046) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID2840046
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2c1ccc1ccccc21
InChIInChI=1S/C22H18N2O2/c1-2-25-19-10-6-5-9-16(19)20-17-12-11-14-7-3-4-8-15(14)21(17)26-22(24)18(20)13-23/h3-12,20H,2,24H2,1H3
InChIKeyQVEMPKSEMXYMKT-UHFFFAOYSA-N
XLogP4.46
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 41316981
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3296979
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile
CID 124891273
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
3,9-diamino-1,7-bis(2,3-dimethoxyphenyl)-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162788079

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 2840046) is 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is CCOc1ccccc1C1C(C#N)=C(N)Oc2c1ccc1ccccc21.
What is the InChIKey of 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is QVEMPKSEMXYMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-2-25-19-10-6-5-9-16(19)20-17-12-11-14-7-3-4-8-15(14)21(17)26-22(24)18(20)13-23/h3-12,20H,2,24H2,1H3.
What are the key properties of 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 2840046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).