(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H21NO7 — CID 8646970

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C22H21NO7/c1-22(2,3)30-21(27)23-15-6-4-13(5-7-15)20(26)28-12-14-10-19(25)29-18-11-16(24)8-9-17(14)18/h4-11,24H,12H2,1-3H3,(H,23,27)
InChIKeyWLSXFGYNVPUKNB-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.20
Rot. Bonds4

About (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646970) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646970
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C22H21NO7/c1-22(2,3)30-21(27)23-15-6-4-13(5-7-15)20(26)28-12-14-10-19(25)29-18-11-16(24)8-9-17(14)18/h4-11,24H,12H2,1-3H3,(H,23,27)
InChIKeyWLSXFGYNVPUKNB-UHFFFAOYSA-N
XLogP4.20
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 9291512
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 7808287
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646970) is (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)(C)OC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is WLSXFGYNVPUKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-22(2,3)30-21(27)23-15-6-4-13(5-7-15)20(26)28-12-14-10-19(25)29-18-11-16(24)8-9-17(14)18/h4-11,24H,12H2,1-3H3,(H,23,27).
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 411.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).