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

C25H20N2O5 — CID 19120952

IUPAC[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OC)c2)c1
InChIInChI=1S/C25H20N2O5/c1-29-17-7-3-5-15(11-17)23-20-10-9-19(13-22(20)32-24(27)21(23)14-26)31-25(28)16-6-4-8-18(12-16)30-2/h3-13,23H,27H2,1-2H3
InChIKeyWYDFGGAEDRZMEV-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.14
Rot. Bonds5

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

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (PubChem CID 19120952) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
PubChem CID19120952
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OC)c2)c1
InChIInChI=1S/C25H20N2O5/c1-29-17-7-3-5-15(11-17)23-20-10-9-19(13-22(20)32-24(27)21(23)14-26)31-25(28)16-6-4-8-18(12-16)30-2/h3-13,23H,27H2,1-2H3
InChIKeyWYDFGGAEDRZMEV-UHFFFAOYSA-N
XLogP4.14
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.14
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-(3-methoxyphenyl)-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

[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
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[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
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19122758
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124066

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (CID 19120952) is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OC)c2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The InChIKey is WYDFGGAEDRZMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-29-17-7-3-5-15(11-17)23-20-10-9-19(13-22(20)32-24(27)21(23)14-26)31-25(28)16-6-4-8-18(12-16)30-2/h3-13,23H,27H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate has a molecular weight of 428.44 g/mol, XLogP of 4.14, 5 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-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 19120952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).