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

C24H18N2O4 — CID 19121025

IUPAC[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C24H18N2O4/c1-28-17-9-7-15(8-10-17)22-19-12-11-18(13-21(19)30-23(26)20(22)14-25)29-24(27)16-5-3-2-4-6-16/h2-13,22H,26H2,1H3
InChIKeyONLDRHRBEZJVJJ-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.13
Rot. Bonds4

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

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate (PubChem CID 19121025) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
PubChem CID19121025
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C24H18N2O4/c1-28-17-9-7-15(8-10-17)22-19-12-11-18(13-21(19)30-23(26)20(22)14-25)29-24(27)16-5-3-2-4-6-16/h2-13,22H,26H2,1H3
InChIKeyONLDRHRBEZJVJJ-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

methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19121054

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate (CID 19121025) is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate?
The InChIKey is ONLDRHRBEZJVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-28-17-9-7-15(8-10-17)22-19-12-11-18(13-21(19)30-23(26)20(22)14-25)29-24(27)16-5-3-2-4-6-16/h2-13,22H,26H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate?
[2-amino-3-cyano-4-(4-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-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate is sourced from PubChem (CID 19121025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).