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

C28H23NO6 — CID 72701668

IUPAC[4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2c(C(=O)NCc3ccc(-c4ccccc4)cc3)occc2=O)cc1
InChIInChI=1S/C28H23NO6/c1-19(30)35-24-13-9-21(10-14-24)18-34-26-25(31)15-16-33-27(26)28(32)29-17-20-7-11-23(12-8-20)22-5-3-2-4-6-22/h2-16H,17-18H2,1H3,(H,29,32)
InChIKeyLVKMLPWNQBZVLS-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.74
Rot. Bonds8

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

[4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate (PubChem CID 72701668) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
PubChem CID72701668
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name[4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2c(C(=O)NCc3ccc(-c4ccccc4)cc3)occc2=O)cc1
InChIInChI=1S/C28H23NO6/c1-19(30)35-24-13-9-21(10-14-24)18-34-26-25(31)15-16-33-27(26)28(32)29-17-20-7-11-23(12-8-20)22-5-3-2-4-6-22/h2-16H,17-18H2,1H3,(H,29,32)
InChIKeyLVKMLPWNQBZVLS-UHFFFAOYSA-N
XLogP4.74
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
CID 72701669
3-methyl-4-oxo-N-[(4-phenylphenyl)methyl]pyran-2-carboxamide
CID 118146956
N-[(4-fluorophenyl)methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 46697697
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 22830846
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 46529748
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
(4-phenylphenyl) N-benzylcarbamate
CID 25174478
[4-[(4-chlorophenyl)methylcarbamoyl]phenyl] acetate
CID 4178891
N-[[3-(methoxymethyl)phenyl]methyl]-3-(phenoxymethyl)furan-2-carboxamide
CID 46487559

Frequently Asked Questions

What is the IUPAC name of [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
The IUPAC name of [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate (CID 72701668) is [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
The canonical SMILES for [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)cc1.
What is the InChIKey of [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
The InChIKey is LVKMLPWNQBZVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6/c1-19(30)35-24-13-9-21(10-14-24)18-34-26-25(31)15-16-33-27(26)28(32)29-17-20-7-11-23(12-8-20)22-5-3-2-4-6-22/h2-16H,17-18H2,1H3,(H,29,32).
What are the key properties of [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate?
[4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate has a molecular weight of 469.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 72701668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).