oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone

C19H21NO6 — CID 19597477

IUPACoxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc(Oc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H19NO2.C2H2O4/c1-13(2)18-12-17(19)14-8-10-16(11-9-14)20-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-11,13,18H,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVFSBNNSFEZHDPI-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.82
Rot. Bonds6

About oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone

oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone (PubChem CID 19597477) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone.

Molecular Properties

Compound Nameoxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone
PubChem CID19597477
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Nameoxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc(Oc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H19NO2.C2H2O4/c1-13(2)18-12-17(19)14-8-10-16(11-9-14)20-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-11,13,18H,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVFSBNNSFEZHDPI-UHFFFAOYSA-N
XLogP2.82
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanone
CID 82104513
N-[[4-[2-(propan-2-ylamino)acetyl]phenyl]methyl]benzamide
CID 148634937
2-fluoro-1-(4-phenoxyphenyl)ethanone
CID 141218544
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058
1-(4-benzoylphenoxy)-3-(propan-2-ylamino)propan-2-one
CID 20507347
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone
CID 98033361
2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone
CID 123586640
1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
4-hydroxy-1-(4-phenoxyphenyl)butan-1-one
CID 98016741
3,3,3-trifluoro-1-(4-phenoxyphenyl)propan-1-one
CID 43337660
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone?
The IUPAC name of oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone (CID 19597477) is oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone.
What is the SMILES notation for oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone?
The canonical SMILES for oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone is CC(C)NCC(=O)c1ccc(Oc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone?
The InChIKey is VFSBNNSFEZHDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C2H2O4/c1-13(2)18-12-17(19)14-8-10-16(11-9-14)20-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-11,13,18H,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone?
oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone has a molecular weight of 359.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone is sourced from PubChem (CID 19597477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).