methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate

C33H38O5 — CID 131966908

IUPACmethyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C33H38O5/c1-32(2,3)27-18-21(16-17-29(34)36-7)19-28(33(4,5)6)30(27)38-31(35)37-20-26-24-14-10-8-12-22(24)23-13-9-11-15-25(23)26/h8-15,18-19,26H,16-17,20H2,1-7H3
InChIKeyJRVHOGXSFQODGH-UHFFFAOYSA-N
MW514.66 g/mol
LogP7.72
Rot. Bonds6

About methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate

methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate (PubChem CID 131966908) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
PubChem CID131966908
Molecular FormulaC33H38O5
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Namemethyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C33H38O5/c1-32(2,3)27-18-21(16-17-29(34)36-7)19-28(33(4,5)6)30(27)38-31(35)37-20-26-24-14-10-8-12-22(24)23-13-9-11-15-25(23)26/h8-15,18-19,26H,16-17,20H2,1-7H3
InChIKeyJRVHOGXSFQODGH-UHFFFAOYSA-N
XLogP7.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
CID 118443353
(4,6-dimethoxy-1,3,5-triazin-2-yl) 9H-fluoren-9-ylmethyl carbonate
CID 11494624
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681
9H-fluoren-9-ylmethyl N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169470711
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118443347

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
The IUPAC name of methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate (CID 131966908) is methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate is COC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
The InChIKey is JRVHOGXSFQODGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O5/c1-32(2,3)27-18-21(16-17-29(34)36-7)19-28(33(4,5)6)30(27)38-31(35)37-20-26-24-14-10-8-12-22(24)23-13-9-11-15-25(23)26/h8-15,18-19,26H,16-17,20H2,1-7H3.
What are the key properties of methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate?
methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate has a molecular weight of 514.66 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 131966908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).