[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate

C29H28N2O5 — CID 19122385

IUPAC[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)c(OC)c1
InChIInChI=1S/C29H28N2O5/c1-29(2,3)18-8-6-17(7-9-18)28(32)35-20-11-13-22-25(15-20)36-27(31)23(16-30)26(22)21-12-10-19(33-4)14-24(21)34-5/h6-15,26H,31H2,1-5H3
InChIKeyQLJLUPMZWCYZMP-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.44
Rot. Bonds5

About [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate (PubChem CID 19122385) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
PubChem CID19122385
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)c(OC)c1
InChIInChI=1S/C29H28N2O5/c1-29(2,3)18-8-6-17(7-9-18)28(32)35-20-11-13-22-25(15-20)36-27(31)23(16-30)26(22)21-12-10-19(33-4)14-24(21)34-5/h6-15,26H,31H2,1-5H3
InChIKeyQLJLUPMZWCYZMP-UHFFFAOYSA-N
XLogP5.44
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19122435
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19120819
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19122410
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19123344
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate (CID 19122385) is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)c(OC)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The InChIKey is QLJLUPMZWCYZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-29(2,3)18-8-6-17(7-9-18)28(32)35-20-11-13-22-25(15-20)36-27(31)23(16-30)26(22)21-12-10-19(33-4)14-24(21)34-5/h6-15,26H,31H2,1-5H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate has a molecular weight of 484.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 19122385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).