(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate

C23H17N3O3 — CID 139582166

IUPAC(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccncc1
InChIInChI=1S/C23H17N3O3/c1-14-4-2-3-5-17(14)23(27)28-16-6-7-18-20(12-16)29-22(25)19(13-24)21(18)15-8-10-26-11-9-15/h2-12,21H,25H2,1H3
InChIKeyJVEUNGPEDXMEPV-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.83
Rot. Bonds3

About (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate

(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate (PubChem CID 139582166) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate.

Molecular Properties

Compound Name(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate
PubChem CID139582166
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccncc1
InChIInChI=1S/C23H17N3O3/c1-14-4-2-3-5-17(14)23(27)28-16-6-7-18-20(12-16)29-22(25)19(13-24)21(18)15-8-10-26-11-9-15/h2-12,21H,25H2,1H3
InChIKeyJVEUNGPEDXMEPV-UHFFFAOYSA-N
XLogP3.83
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.83
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-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
CID 19121188
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19125900
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19124782
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19127179
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19120713
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate?
The IUPAC name of (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate (CID 139582166) is (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate.
What is the SMILES notation for (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate?
The canonical SMILES for (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccncc1.
What is the InChIKey of (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate?
The InChIKey is JVEUNGPEDXMEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-14-4-2-3-5-17(14)23(27)28-16-6-7-18-20(12-16)29-22(25)19(13-24)21(18)15-8-10-26-11-9-15/h2-12,21H,25H2,1H3.
What are the key properties of (2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate?
(2-amino-3-cyano-4-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate has a molecular weight of 383.41 g/mol, XLogP of 3.83, 3 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-pyridin-4-yl-4H-chromen-7-yl) 2-methylbenzoate is sourced from PubChem (CID 139582166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).