2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C23H19BrN2O3 — CID 5165618

IUPAC2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIInChI=1S/C23H19BrN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3
InChIKeyJAJUUYKASQFAHS-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.23
Rot. Bonds4

About 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 5165618) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID5165618
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIInChI=1S/C23H19BrN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3
InChIKeyJAJUUYKASQFAHS-UHFFFAOYSA-N
XLogP5.23
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 5165618) is 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is CCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is JAJUUYKASQFAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-3-28-22-18(24)10-14(11-19(22)27-2)20-16-9-8-13-6-4-5-7-15(13)21(16)29-23(26)17(20)12-25/h4-11,20H,3,26H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 451.32 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 5165618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).