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

C26H20N2O6 — CID 19124546

IUPAC[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OC)c4)ccc32)cc1
InChIInChI=1S/C26H20N2O6/c1-31-18-5-3-4-17(12-18)26(30)33-19-10-11-20-22(13-19)34-24(28)21(14-27)23(20)15-6-8-16(9-7-15)25(29)32-2/h3-13,23H,28H2,1-2H3
InChIKeyYIRYXMHOKCSIFP-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.92
Rot. Bonds5

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

[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (PubChem CID 19124546) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
PubChem CID19124546
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OC)c4)ccc32)cc1
InChIInChI=1S/C26H20N2O6/c1-31-18-5-3-4-17(12-18)26(30)33-19-10-11-20-22(13-19)34-24(28)21(14-27)23(20)15-6-8-16(9-7-15)25(29)32-2/h3-13,23H,28H2,1-2H3
InChIKeyYIRYXMHOKCSIFP-UHFFFAOYSA-N
XLogP3.92
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[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] benzoate
CID 19120625
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (CID 19124546) is [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OC)c4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The InChIKey is YIRYXMHOKCSIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-31-18-5-3-4-17(12-18)26(30)33-19-10-11-20-22(13-19)34-24(28)21(14-27)23(20)15-6-8-16(9-7-15)25(29)32-2/h3-13,23H,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate has a molecular weight of 456.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 19124546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).