ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate

C24H32N2O4 — CID 169390401

IUPACethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCCCCCCCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C24H32N2O4/c1-4-6-7-8-9-10-15-29-19-13-11-18(12-14-19)22-20(16-25)23(26)30-17(3)21(22)24(27)28-5-2/h11-14,22H,4-10,15,26H2,1-3H3
InChIKeyNVKFMKKUSQHPMT-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.07
Rot. Bonds11

About ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 169390401) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID169390401
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCCCCCCCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1
InChIInChI=1S/C24H32N2O4/c1-4-6-7-8-9-10-15-29-19-13-11-18(12-14-19)22-20(16-25)23(26)30-17(3)21(22)24(27)28-5-2/h11-14,22H,4-10,15,26H2,1-3H3
InChIKeyNVKFMKKUSQHPMT-UHFFFAOYSA-N
XLogP5.07
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-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

ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391993
ethyl 6-amino-5-cyano-4-(4-hexylsulfanylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390757
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-5-cyano-4-(4-hex-1-ynylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392378
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl 6-amino-5-cyano-2-methyl-4-(5-methyl-2-pentoxyphenyl)-4H-pyran-3-carboxylate
CID 169390724
ethyl 6-amino-4-[4-[(2-bromophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391876
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate (CID 169390401) is ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate is CCCCCCCCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is NVKFMKKUSQHPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-4-6-7-8-9-10-15-29-19-13-11-18(12-14-19)22-20(16-25)23(26)30-17(3)21(22)24(27)28-5-2/h11-14,22H,4-10,15,26H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).