[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate

C28H29ClO5 — CID 90924769

IUPAC[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(Oc2ccc(Cl)cc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)Cc2ccc(o2)CC1O
InChIInChI=1S/C28H29ClO5/c1-16-12-22(32-19-8-6-18(29)7-9-19)13-17(2)25(16)26-23(30)14-20-10-11-21(33-20)15-24(26)34-27(31)28(3,4)5/h6-13,23,30H,14-15H2,1-5H3
InChIKeyQRCDBMXMXTWXGU-UHFFFAOYSA-N
MW480.99 g/mol
LogP6.80
Rot. Bonds4

About [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate

[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate (PubChem CID 90924769) has the molecular formula C28H29ClO5 and a molecular weight of 480.99 g/mol. Its IUPAC name is [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate
PubChem CID90924769
Molecular FormulaC28H29ClO5
Molecular Weight480.99 g/mol
Exact Mass480.17
IUPAC Name[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(Oc2ccc(Cl)cc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)Cc2ccc(o2)CC1O
InChIInChI=1S/C28H29ClO5/c1-16-12-22(32-19-8-6-18(29)7-9-19)13-17(2)25(16)26-23(30)14-20-10-11-21(33-20)15-24(26)34-27(31)28(3,4)5/h6-13,23,30H,14-15H2,1-5H3
InChIKeyQRCDBMXMXTWXGU-UHFFFAOYSA-N
XLogP6.80
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2S,6R,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070823
[(1S,2S,6R,7R)-4-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 58070856
(4-chlorophenyl) 2,2-dimethylpropanoate;(4-hydroxyphenyl) acetate;methyl acetate
CID 157432623
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
[(1R,2S,6R,7S)-4-[4-(2-fluoro-4-methylphenoxy)-2,6-dimethylphenyl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2,2-dimethylpropanoate
CID 90083983
5-(4-chlorophenoxy)benzene-1,3-diol
CID 123195227
(1S,2R,6S,7R)-4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123746523
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
CID 178095964
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 135251968
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
(4-chlorophenyl) acetate
CID 13410

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate (CID 90924769) is [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate is Cc1cc(Oc2ccc(Cl)cc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)Cc2ccc(o2)CC1O.
What is the InChIKey of [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate?
The InChIKey is QRCDBMXMXTWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO5/c1-16-12-22(32-19-8-6-18(29)7-9-19)13-17(2)25(16)26-23(30)14-20-10-11-21(33-20)15-24(26)34-27(31)28(3,4)5/h6-13,23,30H,14-15H2,1-5H3.
What are the key properties of [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate?
[4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate has a molecular weight of 480.99 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenoxy)-2,6-dimethylphenyl]-5-hydroxy-10-oxabicyclo[5.2.1]deca-1(9),3,7-trien-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90924769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).