[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate

C25H22N2O5 — CID 19122919

IUPAC[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C)o2)c1
InChIInChI=1S/C25H22N2O5/c1-3-11-29-17-6-4-5-16(12-17)25(28)31-18-8-9-19-22(13-18)32-24(27)20(14-26)23(19)21-10-7-15(2)30-21/h4-10,12-13,23H,3,11,27H2,1-2H3
InChIKeyOSPOVNYJQGEYPJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.81
Rot. Bonds6

About [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate

[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate (PubChem CID 19122919) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate
PubChem CID19122919
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C)o2)c1
InChIInChI=1S/C25H22N2O5/c1-3-11-29-17-6-4-5-16(12-17)25(28)31-18-8-9-19-22(13-18)32-24(27)20(14-26)23(19)21-10-7-15(2)30-21/h4-10,12-13,23H,3,11,27H2,1-2H3
InChIKeyOSPOVNYJQGEYPJ-UHFFFAOYSA-N
XLogP4.81
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.81
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-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121404
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3-butoxybenzoate
CID 19122601
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-bromobenzoate
CID 19125110
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19124918
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
CID 19126755

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate (CID 19122919) is [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate is CCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C)o2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate?
The InChIKey is OSPOVNYJQGEYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-11-29-17-6-4-5-16(12-17)25(28)31-18-8-9-19-22(13-18)32-24(27)20(14-26)23(19)21-10-7-15(2)30-21/h4-10,12-13,23H,3,11,27H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate?
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate has a molecular weight of 430.46 g/mol, XLogP of 4.81, 6 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-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate is sourced from PubChem (CID 19122919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).