(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate

C23H23NO5 — CID 46790353

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H23NO5/c1-14(25)24-18-9-10-19-16(11-21(26)29-20(19)12-18)13-28-22(27)15-5-7-17(8-6-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,25)
InChIKeyUBQZDNWMQMRTCY-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.41
Rot. Bonds4

About (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate

(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate (PubChem CID 46790353) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
PubChem CID46790353
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)oc2c1
InChIInChI=1S/C23H23NO5/c1-14(25)24-18-9-10-19-16(11-21(26)29-20(19)12-18)13-28-22(27)15-5-7-17(8-6-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,25)
InChIKeyUBQZDNWMQMRTCY-UHFFFAOYSA-N
XLogP4.41
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.41
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

(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
CID 16575866
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate (CID 46790353) is (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate is CC(=O)Nc1ccc2c(COC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate?
The InChIKey is UBQZDNWMQMRTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14(25)24-18-9-10-19-16(11-21(26)29-20(19)12-18)13-28-22(27)15-5-7-17(8-6-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,24,25).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate?
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate is sourced from PubChem (CID 46790353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).