methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate

C27H22N2O6 — CID 19124570

IUPACmethyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H22N2O6/c1-3-33-19-10-8-18(9-11-19)27(31)34-20-12-13-21-23(14-20)35-25(29)22(15-28)24(21)16-4-6-17(7-5-16)26(30)32-2/h4-14,24H,3,29H2,1-2H3
InChIKeyCWDAZZUGFJIDNX-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.31
Rot. Bonds6

About methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate

methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate (PubChem CID 19124570) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
PubChem CID19124570
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Namemethyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H22N2O6/c1-3-33-19-10-8-18(9-11-19)27(31)34-20-12-13-21-23(14-20)35-25(29)22(15-28)24(21)16-4-6-17(7-5-16)26(30)32-2/h4-14,24H,3,29H2,1-2H3
InChIKeyCWDAZZUGFJIDNX-UHFFFAOYSA-N
XLogP4.31
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate with MolForge

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Related Compounds

[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19120656
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19123901
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
CID 19125687
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19121229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate (CID 19124570) is methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate is CCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate?
The InChIKey is CWDAZZUGFJIDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-3-33-19-10-8-18(9-11-19)27(31)34-20-12-13-21-23(14-20)35-25(29)22(15-28)24(21)16-4-6-17(7-5-16)26(30)32-2/h4-14,24H,3,29H2,1-2H3.
What are the key properties of methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate?
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate has a molecular weight of 470.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate is sourced from PubChem (CID 19124570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).