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

C26H24N2O5 — CID 19125289

IUPAC[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
SMILESCC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)c1
InChIInChI=1S/C26H24N2O5/c1-16(2)10-12-30-18-6-3-5-17(13-18)24-20-9-8-19(32-26(29)22-7-4-11-31-22)14-23(20)33-25(28)21(24)15-27/h3-9,11,13-14,16,24H,10,12,28H2,1-2H3
InChIKeyUKAIOCVWCNFBNS-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.14
Rot. Bonds7

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

[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate (PubChem CID 19125289) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
PubChem CID19125289
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
SMILESCC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)c1
InChIInChI=1S/C26H24N2O5/c1-16(2)10-12-30-18-6-3-5-17(13-18)24-20-9-8-19(32-26(29)22-7-4-11-31-22)14-23(20)33-25(28)21(24)15-27/h3-9,11,13-14,16,24H,10,12,28H2,1-2H3
InChIKeyUKAIOCVWCNFBNS-UHFFFAOYSA-N
XLogP5.14
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.14
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-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate with MolForge

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Related Compounds

[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19124969
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19125260
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19125307
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125287
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19125294
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
CID 19125687
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126726
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19129317
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19125282
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 19125292
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate (CID 19125289) is [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate is CC(C)CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
The InChIKey is UKAIOCVWCNFBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16(2)10-12-30-18-6-3-5-17(13-18)24-20-9-8-19(32-26(29)22-7-4-11-31-22)14-23(20)33-25(28)21(24)15-27/h3-9,11,13-14,16,24H,10,12,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 5.14, 7 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-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 19125289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).