[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate

C33H30O8 — CID 58260459

IUPAC[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(CC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H30O8/c1-33(2,24-9-17-28(18-10-24)39-31(35)38-4)25-11-19-29(20-12-25)41-32(36)40-27-13-5-22(6-14-27)21-30(34)23-7-15-26(37-3)16-8-23/h5-20H,21H2,1-4H3
InChIKeyFGDGIBJSVKYFIB-UHFFFAOYSA-N
MW554.60 g/mol
LogP7.17
Rot. Bonds9

About [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate

[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate (PubChem CID 58260459) has the molecular formula C33H30O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate.

Molecular Properties

Compound Name[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate
PubChem CID58260459
Molecular FormulaC33H30O8
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(CC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H30O8/c1-33(2,24-9-17-28(18-10-24)39-31(35)38-4)25-11-19-29(20-12-25)41-32(36)40-27-13-5-22(6-14-27)21-30(34)23-7-15-26(37-3)16-8-23/h5-20H,21H2,1-4H3
InChIKeyFGDGIBJSVKYFIB-UHFFFAOYSA-N
XLogP7.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-chlorophenyl)acetyl]phenyl] methyl carbonate
CID 146593862
[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate
CID 59205641
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 4185935
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] [4-[2-(4-trimethylsilyloxyphenyl)propan-2-yl]phenyl] carbonate
CID 170514831
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
[3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate
CID 66804734
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate?
The IUPAC name of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate (CID 58260459) is [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate.
What is the SMILES notation for [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate?
The canonical SMILES for [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate is COC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(CC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate?
The InChIKey is FGDGIBJSVKYFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O8/c1-33(2,24-9-17-28(18-10-24)39-31(35)38-4)25-11-19-29(20-12-25)41-32(36)40-27-13-5-22(6-14-27)21-30(34)23-7-15-26(37-3)16-8-23/h5-20H,21H2,1-4H3.
What are the key properties of [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate?
[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate has a molecular weight of 554.60 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl] carbonate is sourced from PubChem (CID 58260459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).