[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate

C29H28N2O5 — CID 19125529

IUPAC[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
SMILESCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC)cc4)ccc32)c1
InChIInChI=1S/C29H28N2O5/c1-3-5-15-34-22-8-6-7-20(16-22)27-24-14-13-23(17-26(24)36-28(31)25(27)18-30)35-29(32)19-9-11-21(12-10-19)33-4-2/h6-14,16-17,27H,3-5,15,31H2,1-2H3
InChIKeyCZEUFOPPQLHYKE-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.70
Rot. Bonds9

About [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate

[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate (PubChem CID 19125529) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
PubChem CID19125529
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
SMILESCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC)cc4)ccc32)c1
InChIInChI=1S/C29H28N2O5/c1-3-5-15-34-22-8-6-7-20(16-22)27-24-14-13-23(17-26(24)36-28(31)25(27)18-30)35-29(32)19-9-11-21(12-10-19)33-4-2/h6-14,16-17,27H,3-5,15,31H2,1-2H3
InChIKeyCZEUFOPPQLHYKE-UHFFFAOYSA-N
XLogP5.70
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125350
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19125549
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19121706
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19120656
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19125307

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate?
The IUPAC name of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate (CID 19125529) is [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate.
What is the SMILES notation for [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate?
The canonical SMILES for [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate is CCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC)cc4)ccc32)c1.
What is the InChIKey of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate?
The InChIKey is CZEUFOPPQLHYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-3-5-15-34-22-8-6-7-20(16-22)27-24-14-13-23(17-26(24)36-28(31)25(27)18-30)35-29(32)19-9-11-21(12-10-19)33-4-2/h6-14,16-17,27H,3-5,15,31H2,1-2H3.
What are the key properties of [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate?
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate has a molecular weight of 484.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate is sourced from PubChem (CID 19125529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).