[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate

C29H28N2O5 — CID 19121229

IUPAC[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)cc1
InChIInChI=1S/C29H28N2O5/c1-4-15-33-21-9-5-19(6-10-21)27-24-14-13-23(16-26(24)36-28(31)25(27)17-30)35-29(32)20-7-11-22(12-8-20)34-18(2)3/h5-14,16,18,27H,4,15,31H2,1-3H3
InChIKeyBVLURSCAUWCTGV-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.70
Rot. Bonds8

About [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate

[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate (PubChem CID 19121229) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
PubChem CID19121229
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)cc1
InChIInChI=1S/C29H28N2O5/c1-4-15-33-21-9-5-19(6-10-21)27-24-14-13-23(16-26(24)36-28(31)25(27)17-30)35-29(32)20-7-11-22(12-8-20)34-18(2)3/h5-14,16,18,27H,4,15,31H2,1-3H3
InChIKeyBVLURSCAUWCTGV-UHFFFAOYSA-N
XLogP5.70
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 139582535
[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-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19123708
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19124983
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate (CID 19121229) is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate is CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
The InChIKey is BVLURSCAUWCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-15-33-21-9-5-19(6-10-21)27-24-14-13-23(16-26(24)36-28(31)25(27)17-30)35-29(32)20-7-11-22(12-8-20)34-18(2)3/h5-14,16,18,27H,4,15,31H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate has a molecular weight of 484.55 g/mol, XLogP of 5.70, 8 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-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 19121229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).