[4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate

C26H26O5 — CID 87788120

IUPAC[4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)OC(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C26H26O5/c1-4-18-29-23-13-9-8-12-22(23)24(27)31-25(28)30-21-16-14-20(15-17-21)26(2,3)19-10-6-5-7-11-19/h5-17H,4,18H2,1-3H3
InChIKeyGHZYIOVPADLWJU-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.16
Rot. Bonds7

About [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate

[4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate (PubChem CID 87788120) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate
PubChem CID87788120
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name[4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)OC(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C26H26O5/c1-4-18-29-23-13-9-8-12-22(23)24(27)31-25(28)30-21-16-14-20(15-17-21)26(2,3)19-10-6-5-7-11-19/h5-17H,4,18H2,1-3H3
InChIKeyGHZYIOVPADLWJU-UHFFFAOYSA-N
XLogP6.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyl 2-propoxybenzoate
CID 174763855
(4-acetylphenyl) 2-propoxybenzoate
CID 23011739
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]carbonyloxybenzoate
CID 89098058
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
3-(2-propoxybenzoyl)oxybenzoic acid
CID 54854771
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
[4-[2-[4-(4-ethyl-2-methoxyphenoxy)carbonyloxyphenyl]propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 68637472
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
2,2-dimethyl-1-(2-propoxyphenyl)butan-1-one
CID 115800819
(2-formylphenyl) 2-propoxybenzoate
CID 23011742
[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
CID 23468248
phenyl-(2-propoxyphenyl)methanone
CID 15556308

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate (CID 87788120) is [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate is CCCOc1ccccc1C(=O)OC(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate?
The InChIKey is GHZYIOVPADLWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-4-18-29-23-13-9-8-12-22(23)24(27)31-25(28)30-21-16-14-20(15-17-21)26(2,3)19-10-6-5-7-11-19/h5-17H,4,18H2,1-3H3.
What are the key properties of [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate?
[4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate has a molecular weight of 418.49 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenoxy]carbonyl 2-propoxybenzoate is sourced from PubChem (CID 87788120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).