[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate

C26H22N2O5 — CID 19125662

IUPAC[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)cc4)ccc32)cc1
InChIInChI=1S/C26H22N2O5/c1-3-31-19-10-4-16(5-11-19)24-21-13-12-20(14-23(21)33-25(28)22(24)15-27)32-26(29)17-6-8-18(30-2)9-7-17/h4-14,24H,3,28H2,1-2H3
InChIKeyVHHOOCINGXTBRN-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.53
Rot. Bonds6

About [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate

[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate (PubChem CID 19125662) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
PubChem CID19125662
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)cc4)ccc32)cc1
InChIInChI=1S/C26H22N2O5/c1-3-31-19-10-4-16(5-11-19)24-21-13-12-20(14-23(21)33-25(28)22(24)15-27)32-26(29)17-6-8-18(30-2)9-7-17/h4-14,24H,3,28H2,1-2H3
InChIKeyVHHOOCINGXTBRN-UHFFFAOYSA-N
XLogP4.53
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate with MolForge

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Related Compounds

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-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19122758
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19123901
[2-amino-3-cyano-4-(3-methoxy-4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 139582535
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
CID 19125687

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate (CID 19125662) is [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC)cc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate?
The InChIKey is VHHOOCINGXTBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-3-31-19-10-4-16(5-11-19)24-21-13-12-20(14-23(21)33-25(28)22(24)15-27)32-26(29)17-6-8-18(30-2)9-7-17/h4-14,24H,3,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate?
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate has a molecular weight of 442.47 g/mol, XLogP of 4.53, 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-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 19125662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).