(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C23H25ClO7 — CID 56666790

IUPAC(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClO7/c1-22(2,3)31-21(27)29-14-28-20(26)23(4,5)30-18-12-8-16(9-13-18)19(25)15-6-10-17(24)11-7-15/h6-13H,14H2,1-5H3
InChIKeyNODHAVKLWVJQDA-UHFFFAOYSA-N
MW448.90 g/mol
LogP5.18
Rot. Bonds7

About (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 56666790) has the molecular formula C23H25ClO7 and a molecular weight of 448.90 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID56666790
Molecular FormulaC23H25ClO7
Molecular Weight448.90 g/mol
Exact Mass448.13
IUPAC Name(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClO7/c1-22(2,3)31-21(27)29-14-28-20(26)23(4,5)30-18-12-8-16(9-13-18)19(25)15-6-10-17(24)11-7-15/h6-13H,14H2,1-5H3
InChIKeyNODHAVKLWVJQDA-UHFFFAOYSA-N
XLogP5.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.90
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl chloride;chloromethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;methane;nitric acid;bis(nitrooxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);silver;tetrachlorozirconium
CID 159958985
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547520

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 56666790) is (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is NODHAVKLWVJQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO7/c1-22(2,3)31-21(27)29-14-28-20(26)23(4,5)30-18-12-8-16(9-13-18)19(25)15-6-10-17(24)11-7-15/h6-13H,14H2,1-5H3.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 448.90 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 56666790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).