[2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate

C30H25NO8 — CID 72701669

IUPAC[2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2c(C(=O)NCc3ccc(-c4ccccc4)cc3)occc2=O)cc1OC(C)=O
InChIInChI=1S/C30H25NO8/c1-19(32)38-26-13-10-22(16-27(26)39-20(2)33)18-37-28-25(34)14-15-36-29(28)30(35)31-17-21-8-11-24(12-9-21)23-6-4-3-5-7-23/h3-16H,17-18H2,1-2H3,(H,31,35)
InChIKeySIGYLCXGLWDNEL-UHFFFAOYSA-N
MW527.53 g/mol
LogP4.67
Rot. Bonds9

About [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate

[2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate (PubChem CID 72701669) has the molecular formula C30H25NO8 and a molecular weight of 527.53 g/mol. Its IUPAC name is [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
PubChem CID72701669
Molecular FormulaC30H25NO8
Molecular Weight527.53 g/mol
Exact Mass527.16
IUPAC Name[2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2c(C(=O)NCc3ccc(-c4ccccc4)cc3)occc2=O)cc1OC(C)=O
InChIInChI=1S/C30H25NO8/c1-19(32)38-26-13-10-22(16-27(26)39-20(2)33)18-37-28-25(34)14-15-36-29(28)30(35)31-17-21-8-11-24(12-9-21)23-6-4-3-5-7-23/h3-16H,17-18H2,1-2H3,(H,31,35)
InChIKeySIGYLCXGLWDNEL-UHFFFAOYSA-N
XLogP4.67
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
CID 72701668
3-methyl-4-oxo-N-[(4-phenylphenyl)methyl]pyran-2-carboxamide
CID 118146956
[2-acetyloxy-4-[(2,6-dimethylphenoxy)methyl]phenyl] acetate
CID 141220884
N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridine-2-carboxamide
CID 110683588
N-[[3-(methoxymethyl)phenyl]methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 46487559
N-[(4-fluorophenyl)methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 46697697
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 46529748
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
CID 58859171
3-[4-[(2-methyl-4-oxopyran-3-yl)oxymethyl]phenyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 39047110
2-chloro-N-[[4-(4-phenylphenyl)phenyl]methyl]acetamide
CID 146595387
3-cyclobutyl-6-methyl-4-oxo-N-[(4-phenylphenyl)methyl]pyran-2-carboxamide
CID 144858372
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
CID 163214286

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate (CID 72701669) is [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COc2c(C(=O)NCc3ccc(-c4ccccc4)cc3)occc2=O)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
The InChIKey is SIGYLCXGLWDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO8/c1-19(32)38-26-13-10-22(16-27(26)39-20(2)33)18-37-28-25(34)14-15-36-29(28)30(35)31-17-21-8-11-24(12-9-21)23-6-4-3-5-7-23/h3-16H,17-18H2,1-2H3,(H,31,35).
What are the key properties of [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
[2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate has a molecular weight of 527.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 72701669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).