[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate

C28H26N2O5 — CID 19123901

IUPAC[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)cc1OCC
InChIInChI=1S/C28H26N2O5/c1-4-32-23-13-10-19(14-25(23)33-5-2)26-21-12-11-20(15-24(21)35-27(30)22(26)16-29)34-28(31)18-8-6-17(3)7-9-18/h6-15,26H,4-5,30H2,1-3H3
InChIKeyIUHZTQFSWOOUTM-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.23
Rot. Bonds7

About [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate (PubChem CID 19123901) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate
PubChem CID19123901
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)cc1OCC
InChIInChI=1S/C28H26N2O5/c1-4-32-23-13-10-19(14-25(23)33-5-2)26-21-12-11-20(15-24(21)35-27(30)22(26)16-29)34-28(31)18-8-6-17(3)7-9-18/h6-15,26H,4-5,30H2,1-3H3
InChIKeyIUHZTQFSWOOUTM-UHFFFAOYSA-N
XLogP5.23
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.23
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] 4-chlorobenzoate
CID 19127425
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19120656
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate
CID 19127457
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19127817
[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 139582135
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19123951
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19124780
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19124983
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19124863
[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-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19122967

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate (CID 19123901) is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)cc1OCC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate?
The InChIKey is IUHZTQFSWOOUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-4-32-23-13-10-19(14-25(23)33-5-2)26-21-12-11-20(15-24(21)35-27(30)22(26)16-29)34-28(31)18-8-6-17(3)7-9-18/h6-15,26H,4-5,30H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate?
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate has a molecular weight of 470.53 g/mol, XLogP of 5.23, 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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 19123901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).