(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C28H25NO7 — CID 3841465

IUPAC(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)NC(C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)c1ccccc1
InChIInChI=1S/C28H25NO7/c1-28(2,3)36-27(32)29-24(18-10-6-4-7-11-18)26(31)35-20-14-15-21-22(16-20)33-17-23(25(21)30)34-19-12-8-5-9-13-19/h4-17,24H,1-3H3,(H,29,32)
InChIKeyODUFAHFOQVUHPD-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.76
Rot. Bonds6

About (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 3841465) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID3841465
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)NC(C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)c1ccccc1
InChIInChI=1S/C28H25NO7/c1-28(2,3)36-27(32)29-24(18-10-6-4-7-11-18)26(31)35-20-14-15-21-22(16-20)33-17-23(25(21)30)34-19-12-8-5-9-13-19/h4-17,24H,1-3H3,(H,29,32)
InChIKeyODUFAHFOQVUHPD-UHFFFAOYSA-N
XLogP5.76
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 3841465) is (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CC(C)(C)OC(=O)NC(C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1)c1ccccc1.
What is the InChIKey of (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is ODUFAHFOQVUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO7/c1-28(2,3)36-27(32)29-24(18-10-6-4-7-11-18)26(31)35-20-14-15-21-22(16-20)33-17-23(25(21)30)34-19-12-8-5-9-13-19/h4-17,24H,1-3H3,(H,29,32).
What are the key properties of (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 487.51 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 3841465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).