[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate

C30H26N2O5 — CID 19129435

IUPAC[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(CC)cc5c4C)ccc32)cc1
InChIInChI=1S/C30H26N2O5/c1-4-18-6-13-25-23(14-18)17(3)28(36-25)30(33)35-21-11-12-22-26(15-21)37-29(32)24(16-31)27(22)19-7-9-20(10-8-19)34-5-2/h6-15,27H,4-5,32H2,1-3H3
InChIKeyBTHHQEGIBSYKFW-UHFFFAOYSA-N
MW494.55 g/mol
LogP6.14
Rot. Bonds6

About [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129435) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19129435
Molecular FormulaC30H26N2O5
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(CC)cc5c4C)ccc32)cc1
InChIInChI=1S/C30H26N2O5/c1-4-18-6-13-25-23(14-18)17(3)28(36-25)30(33)35-21-11-12-22-26(15-21)37-29(32)24(16-31)27(22)19-7-9-20(10-8-19)34-5-2/h6-15,27H,4-5,32H2,1-3H3
InChIKeyBTHHQEGIBSYKFW-UHFFFAOYSA-N
XLogP6.14
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 56.14
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-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate 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-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129579
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19128915
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19128331
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128090
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129867
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate
CID 19128839
[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129131
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128618
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129955
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129146
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19120656
[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] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (CID 19129435) is [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(CC)cc5c4C)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BTHHQEGIBSYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-4-18-6-13-25-23(14-18)17(3)28(36-25)30(33)35-21-11-12-22-26(15-21)37-29(32)24(16-31)27(22)19-7-9-20(10-8-19)34-5-2/h6-15,27H,4-5,32H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 6.14, 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] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).