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

C34H38N2O5 — CID 19124863

IUPAC[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)cc1OCC
InChIInChI=1S/C34H38N2O5/c1-6-8-9-18-39-28-17-12-23(19-30(28)38-7-2)31-26-16-15-25(20-29(26)41-32(36)27(31)21-35)40-33(37)22-10-13-24(14-11-22)34(3,4)5/h10-17,19-20,31H,6-9,18,36H2,1-5H3
InChIKeyLFHBBNULUKXLLU-UHFFFAOYSA-N
MW554.69 g/mol
LogP7.39
Rot. Bonds10

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

[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate (PubChem CID 19124863) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
PubChem CID19124863
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
SMILESCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)cc1OCC
InChIInChI=1S/C34H38N2O5/c1-6-8-9-18-39-28-17-12-23(19-30(28)38-7-2)31-26-16-15-25(20-29(26)41-32(36)27(31)21-35)40-33(37)22-10-13-24(14-11-22)34(3,4)5/h10-17,19-20,31H,6-9,18,36H2,1-5H3
InChIKeyLFHBBNULUKXLLU-UHFFFAOYSA-N
XLogP7.39
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 57.39
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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
CID 19124904
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19124753
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19124918
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19123901
[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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19124983
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
CID 19124761
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate
CID 19124950
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19123951
[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 139582535

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate (CID 19124863) is [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)cc1OCC.
What is the InChIKey of [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
The InChIKey is LFHBBNULUKXLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-6-8-9-18-39-28-17-12-23(19-30(28)38-7-2)31-26-16-15-25(20-29(26)41-32(36)27(31)21-35)40-33(37)22-10-13-24(14-11-22)34(3,4)5/h10-17,19-20,31H,6-9,18,36H2,1-5H3.
What are the key properties of [2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate?
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate has a molecular weight of 554.69 g/mol, XLogP of 7.39, 10 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-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 19124863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).