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

C23H19BrN2O3 — CID 1281946

IUPAC(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(Br)c1OC
InChIInChI=1S/C23H19BrN2O3/c1-3-28-19-11-14(10-18(24)22(19)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/t20-/m0/s1
InChIKeyHXXSJJJUHJBWSN-FQEVSTJZSA-N
MW451.32 g/mol
LogP5.23
Rot. Bonds4

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

(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 1281946) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID1281946
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(Br)c1OC
InChIInChI=1S/C23H19BrN2O3/c1-3-28-19-11-14(10-18(24)22(19)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/t20-/m0/s1
InChIKeyHXXSJJJUHJBWSN-FQEVSTJZSA-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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Related Compounds

(4S)-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 41316981
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126135316
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 3296979
(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1025854
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 1281946) is (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc(Br)c1OC.
What is the InChIKey of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is HXXSJJJUHJBWSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-3-28-19-11-14(10-18(24)22(19)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/t20-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-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 (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 1281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).