[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate

C24H18N2O4 — CID 19120865

IUPAC[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccccc3)ccc21
InChIInChI=1S/C24H18N2O4/c1-28-20-10-6-5-9-17(20)22-18-12-11-16(13-21(18)30-23(26)19(22)14-25)29-24(27)15-7-3-2-4-8-15/h2-13,22H,26H2,1H3
InChIKeyLUIWOIFUHSBORE-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.13
Rot. Bonds4

About [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate

[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate (PubChem CID 19120865) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
PubChem CID19120865
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccccc3)ccc21
InChIInChI=1S/C24H18N2O4/c1-28-20-10-6-5-9-17(20)22-18-12-11-16(13-21(18)30-23(26)19(22)14-25)29-24(27)15-7-3-2-4-8-15/h2-13,22H,26H2,1H3
InChIKeyLUIWOIFUHSBORE-UHFFFAOYSA-N
XLogP4.13
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19122385
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate?
The IUPAC name of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate (CID 19120865) is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate is COc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccccc3)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate?
The InChIKey is LUIWOIFUHSBORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-28-20-10-6-5-9-17(20)22-18-12-11-16(13-21(18)30-23(26)19(22)14-25)29-24(27)15-7-3-2-4-8-15/h2-13,22H,26H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate?
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate has a molecular weight of 398.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate is sourced from PubChem (CID 19120865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).