(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile

C24H21BrN2O — CID 40822629

IUPAC(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile
SMILESCC(C)(C)c1ccc([C@H]2C(C#N)=C(N)Oc3cc4ccc(Br)cc4cc32)cc1
InChIInChI=1S/C24H21BrN2O/c1-24(2,3)17-7-4-14(5-8-17)22-19-11-16-10-18(25)9-6-15(16)12-21(19)28-23(27)20(22)13-26/h4-12,22H,27H2,1-3H3/t22-/m1/s1
InChIKeyNYBKUJBWIBQFBN-JOCHJYFZSA-N
MW433.35 g/mol
LogP6.12
Rot. Bonds1

About (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile

(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 40822629) has the molecular formula C24H21BrN2O and a molecular weight of 433.35 g/mol. Its IUPAC name is (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile
PubChem CID40822629
Molecular FormulaC24H21BrN2O
Molecular Weight433.35 g/mol
Exact Mass432.08
IUPAC Name(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile
SMILESCC(C)(C)c1ccc([C@H]2C(C#N)=C(N)Oc3cc4ccc(Br)cc4cc32)cc1
InChIInChI=1S/C24H21BrN2O/c1-24(2,3)17-7-4-14(5-8-17)22-19-11-16-10-18(25)9-6-15(16)12-21(19)28-23(27)20(22)13-26/h4-12,22H,27H2,1-3H3/t22-/m1/s1
InChIKeyNYBKUJBWIBQFBN-JOCHJYFZSA-N
XLogP6.12
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2,7-diamino-4-(4-tert-butylphenyl)-4H-chromene-3-carbonitrile
CID 40841853
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19121696
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19120819
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 3845004
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
(8R)-6-amino-8-(4-propan-2-ylphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752469
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120838
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile (CID 40822629) is (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile is CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)Oc3cc4ccc(Br)cc4cc32)cc1.
What is the InChIKey of (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is NYBKUJBWIBQFBN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21BrN2O/c1-24(2,3)17-7-4-14(5-8-17)22-19-11-16-10-18(25)9-6-15(16)12-21(19)28-23(27)20(22)13-26/h4-12,22H,27H2,1-3H3/t22-/m1/s1.
What are the key properties of (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile?
(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 433.35 g/mol, XLogP of 6.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 40822629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).