(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

C25H19NO6 — CID 3707296

IUPAC(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(NC(C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H19NO6/c27-22-14-12-18-11-13-20(15-21(18)32-22)31-24(28)23(19-9-5-2-6-10-19)26-25(29)30-16-17-7-3-1-4-8-17/h1-15,23H,16H2,(H,26,29)
InChIKeyXFLVOZLOPPWUQG-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.37
Rot. Bonds6

About (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 3707296) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID3707296
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(NC(C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H19NO6/c27-22-14-12-18-11-13-20(15-21(18)32-22)31-24(28)23(19-9-5-2-6-10-19)26-25(29)30-16-17-7-3-1-4-8-17/h1-15,23H,16H2,(H,26,29)
InChIKeyXFLVOZLOPPWUQG-UHFFFAOYSA-N
XLogP4.37
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 73400070
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
benzyl N-[(1S)-2-hydroxyimino-2-(4-methoxyphenyl)-1-phenylethyl]carbamate
CID 86596338
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3755924

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (CID 3707296) is (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is O=C(NC(C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is XFLVOZLOPPWUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6/c27-22-14-12-18-11-13-20(15-21(18)32-22)31-24(28)23(19-9-5-2-6-10-19)26-25(29)30-16-17-7-3-1-4-8-17/h1-15,23H,16H2,(H,26,29).
What are the key properties of (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 429.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 3707296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).