2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide

C27H22N2O4 — CID 2351725

IUPAC2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(C#N)cc3)ccc12
InChIInChI=1S/C27H22N2O4/c1-17-22-12-13-24(32-16-25(30)29-21-10-8-20(15-28)9-11-21)18(2)26(22)33-27(31)23(17)14-19-6-4-3-5-7-19/h3-13H,14,16H2,1-2H3,(H,29,30)
InChIKeyKDDWBCAZRDJCSV-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.89
Rot. Bonds6

About 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide

2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide (PubChem CID 2351725) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
PubChem CID2351725
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(C#N)cc3)ccc12
InChIInChI=1S/C27H22N2O4/c1-17-22-12-13-24(32-16-25(30)29-21-10-8-20(15-28)9-11-21)18(2)26(22)33-27(31)23(17)14-19-6-4-3-5-7-19/h3-13H,14,16H2,1-2H3,(H,29,30)
InChIKeyKDDWBCAZRDJCSV-UHFFFAOYSA-N
XLogP4.89
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4900576
3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
CID 44669853
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
CID 3754438
3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one
CID 155814790
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 8563514
2-(5-cyano-2-methylphenoxy)-N-phenylacetamide
CID 103760055
N-(1H-indol-5-yl)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 51049320
2-(4-cyano-2,6-dimethylphenoxy)-N-phenylacetamide
CID 65471325
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one
CID 98120325

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide (CID 2351725) is 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(C#N)cc3)ccc12.
What is the InChIKey of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide?
The InChIKey is KDDWBCAZRDJCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-17-22-12-13-24(32-16-25(30)29-21-10-8-20(15-28)9-11-21)18(2)26(22)33-27(31)23(17)14-19-6-4-3-5-7-19/h3-13H,14,16H2,1-2H3,(H,29,30).
What are the key properties of 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide?
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide has a molecular weight of 438.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 2351725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).