[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate

C29H28N2O4 — CID 19123708

IUPAC[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)cc1
InChIInChI=1S/C29H28N2O4/c1-4-19-5-7-20(8-6-19)27-24-14-13-23(15-26(24)35-28(31)25(27)16-30)34-29(32)21-9-11-22(12-10-21)33-17-18(2)3/h5-15,18,27H,4,17,31H2,1-3H3
InChIKeyLJVUZZZDQGUCNR-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.72
Rot. Bonds7

About [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 19123708) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
PubChem CID19123708
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)cc1
InChIInChI=1S/C29H28N2O4/c1-4-19-5-7-20(8-6-19)27-24-14-13-23(15-26(24)35-28(31)25(27)16-30)34-29(32)21-9-11-22(12-10-21)33-17-18(2)3/h5-15,18,27H,4,17,31H2,1-3H3
InChIKeyLJVUZZZDQGUCNR-UHFFFAOYSA-N
XLogP5.72
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.72
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-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19125307
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19121229
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19120656
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19124780
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19124107
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19127704

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (CID 19123708) is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is CCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
The InChIKey is LJVUZZZDQGUCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-4-19-5-7-20(8-6-19)27-24-14-13-23(15-26(24)35-28(31)25(27)16-30)34-29(32)21-9-11-22(12-10-21)33-17-18(2)3/h5-15,18,27H,4,17,31H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 468.55 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 19123708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).