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

C26H22N2O3 — CID 19120705

IUPAC[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C26H22N2O3/c1-16(2)17-8-10-18(11-9-17)24-21-13-12-20(14-23(21)31-25(28)22(24)15-27)30-26(29)19-6-4-3-5-7-19/h3-14,16,24H,28H2,1-2H3
InChIKeySGAUONSEFZAQKP-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.25
Rot. Bonds4

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

[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate (PubChem CID 19120705) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
PubChem CID19120705
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C26H22N2O3/c1-16(2)17-8-10-18(11-9-17)24-21-13-12-20(14-23(21)31-25(28)22(24)15-27)30-26(29)19-6-4-3-5-7-19/h3-14,16,24H,28H2,1-2H3
InChIKeySGAUONSEFZAQKP-UHFFFAOYSA-N
XLogP5.25
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate
CID 19124606
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120775
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19120754
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate (CID 19120705) is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate is CC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate?
The InChIKey is SGAUONSEFZAQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-16(2)17-8-10-18(11-9-17)24-21-13-12-20(14-23(21)31-25(28)22(24)15-27)30-26(29)19-6-4-3-5-7-19/h3-14,16,24H,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate?
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate has a molecular weight of 410.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate is sourced from PubChem (CID 19120705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).