[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate

C28H25BrN2O4 — CID 19123874

IUPAC[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)cc1
InChIInChI=1S/C28H25BrN2O4/c1-28(2,3)17-8-10-18(11-9-17)33-16-25(32)34-19-12-13-21-24(14-19)35-27(31)22(15-30)26(21)20-6-4-5-7-23(20)29/h4-14,26H,16,31H2,1-3H3
InChIKeyANLPWUNHAYCLTH-UHFFFAOYSA-N
MW533.42 g/mol
LogP5.95
Rot. Bonds5

About [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 19123874) has the molecular formula C28H25BrN2O4 and a molecular weight of 533.42 g/mol. Its IUPAC name is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
PubChem CID19123874
Molecular FormulaC28H25BrN2O4
Molecular Weight533.42 g/mol
Exact Mass532.10
IUPAC Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)cc1
InChIInChI=1S/C28H25BrN2O4/c1-28(2,3)17-8-10-18(11-9-17)33-16-25(32)34-19-12-13-21-24(14-19)35-27(31)22(15-30)26(21)20-6-4-5-7-23(20)29/h4-14,26H,16,31H2,1-3H3
InChIKeyANLPWUNHAYCLTH-UHFFFAOYSA-N
XLogP5.95
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123877
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19122435
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120838
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
CID 19123893
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
CID 19123822
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 2-(3,4-dimethylphenoxy)acetate
CID 19122597

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (CID 19123874) is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is CC(C)(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)cc1.
What is the InChIKey of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is ANLPWUNHAYCLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O4/c1-28(2,3)17-8-10-18(11-9-17)33-16-25(32)34-19-12-13-21-24(14-19)35-27(31)22(15-30)26(21)20-6-4-5-7-23(20)29/h4-14,26H,16,31H2,1-3H3.
What are the key properties of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 533.42 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 19123874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).