benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate

C23H20BrClO5 — CID 140982259

IUPACbenzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate
SMILESO=C(OCc1ccccc1)OC(C(=O)OCc1ccccc1)C1=CCC(Cl)(Br)C=C1
InChIInChI=1S/C23H20BrClO5/c24-23(25)13-11-19(12-14-23)20(21(26)28-15-17-7-3-1-4-8-17)30-22(27)29-16-18-9-5-2-6-10-18/h1-13,20H,14-16H2
InChIKeyMCWFYMYXDBGQBR-UHFFFAOYSA-N
MW491.77 g/mol
LogP5.67
Rot. Bonds7

About benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate

benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate (PubChem CID 140982259) has the molecular formula C23H20BrClO5 and a molecular weight of 491.77 g/mol. Its IUPAC name is benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate.

Molecular Properties

Compound Namebenzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate
PubChem CID140982259
Molecular FormulaC23H20BrClO5
Molecular Weight491.77 g/mol
Exact Mass490.02
IUPAC Namebenzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate
SMILESO=C(OCc1ccccc1)OC(C(=O)OCc1ccccc1)C1=CCC(Cl)(Br)C=C1
InChIInChI=1S/C23H20BrClO5/c24-23(25)13-11-19(12-14-23)20(21(26)28-15-17-7-3-1-4-8-17)30-22(27)29-16-18-9-5-2-6-10-18/h1-13,20H,14-16H2
InChIKeyMCWFYMYXDBGQBR-UHFFFAOYSA-N
XLogP5.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.77
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate
CID 141196202
benzyl 1,2,2-trifluoroethyl carbonate
CID 70262642
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate
CID 22891815
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
2-phenylmethoxycarbonyloxybutanoic acid
CID 126720889
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-chloro-2-oxoacetate
CID 11019858

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate?
The IUPAC name of benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate (CID 140982259) is benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate.
What is the SMILES notation for benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate?
The canonical SMILES for benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate is O=C(OCc1ccccc1)OC(C(=O)OCc1ccccc1)C1=CCC(Cl)(Br)C=C1.
What is the InChIKey of benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate?
The InChIKey is MCWFYMYXDBGQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClO5/c24-23(25)13-11-19(12-14-23)20(21(26)28-15-17-7-3-1-4-8-17)30-22(27)29-16-18-9-5-2-6-10-18/h1-13,20H,14-16H2.
What are the key properties of benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate?
benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate has a molecular weight of 491.77 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-bromo-4-chlorocyclohexa-1,5-dien-1-yl)-2-phenylmethoxycarbonyloxyacetate is sourced from PubChem (CID 140982259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).