[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate

C23H18N2O5 — CID 19125687

IUPAC[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)cc1
InChIInChI=1S/C23H18N2O5/c1-2-27-15-7-5-14(6-8-15)21-17-10-9-16(29-23(26)19-4-3-11-28-19)12-20(17)30-22(25)18(21)13-24/h3-12,21H,2,25H2,1H3
InChIKeyRSTUJXZEWYUHPD-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.12
Rot. Bonds5

About [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate

[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate (PubChem CID 19125687) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
PubChem CID19125687
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)cc1
InChIInChI=1S/C23H18N2O5/c1-2-27-15-7-5-14(6-8-15)21-17-10-9-16(29-23(26)19-4-3-11-28-19)12-20(17)30-22(25)18(21)13-24/h3-12,21H,2,25H2,1H3
InChIKeyRSTUJXZEWYUHPD-UHFFFAOYSA-N
XLogP4.12
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19127446
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19124969
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[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
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126327
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19125289
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129435
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126726
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate (CID 19125687) is [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate?
The InChIKey is RSTUJXZEWYUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-2-27-15-7-5-14(6-8-15)21-17-10-9-16(29-23(26)19-4-3-11-28-19)12-20(17)30-22(25)18(21)13-24/h3-12,21H,2,25H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate?
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 4.12, 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-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 19125687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).