[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate

C25H23NO5 — CID 70624698

IUPAC[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
SMILESCC(=O)NCc1ccc(OC(=O)Cc2ccccc2)c(OC(=O)Cc2ccccc2)c1
InChIInChI=1S/C25H23NO5/c1-18(27)26-17-21-12-13-22(30-24(28)15-19-8-4-2-5-9-19)23(14-21)31-25(29)16-20-10-6-3-7-11-20/h2-14H,15-17H2,1H3,(H,26,27)
InChIKeyRVNLBERKXQJCJP-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.62
Rot. Bonds8

About [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate

[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate (PubChem CID 70624698) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
PubChem CID70624698
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
SMILESCC(=O)NCc1ccc(OC(=O)Cc2ccccc2)c(OC(=O)Cc2ccccc2)c1
InChIInChI=1S/C25H23NO5/c1-18(27)26-17-21-12-13-22(30-24(28)15-19-8-4-2-5-9-19)23(14-21)31-25(29)16-20-10-6-3-7-11-20/h2-14H,15-17H2,1H3,(H,26,27)
InChIKeyRVNLBERKXQJCJP-UHFFFAOYSA-N
XLogP3.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride
CID 70624116
[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate
CID 135012358
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
2-acetamidoethyl 2-phenylacetate
CID 139889118
N-benzylacetamide;ethanamine
CID 22257034
N-benzylacetamide;toluene
CID 175498463
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061481
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750

Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
The IUPAC name of [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate (CID 70624698) is [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate.
What is the SMILES notation for [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
The canonical SMILES for [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate is CC(=O)NCc1ccc(OC(=O)Cc2ccccc2)c(OC(=O)Cc2ccccc2)c1.
What is the InChIKey of [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
The InChIKey is RVNLBERKXQJCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-18(27)26-17-21-12-13-22(30-24(28)15-19-8-4-2-5-9-19)23(14-21)31-25(29)16-20-10-6-3-7-11-20/h2-14H,15-17H2,1H3,(H,26,27).
What are the key properties of [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate?
[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate has a molecular weight of 417.46 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate is sourced from PubChem (CID 70624698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).