(2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate

C20H22O7 — CID 142932065

IUPAC(2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate
SMILESCCOC(=O)OC1=CC=C(C(=O)c2ccccc2)C(C)(OC(=O)OCC)C1
InChIInChI=1S/C20H22O7/c1-4-24-18(22)26-15-11-12-16(17(21)14-9-7-6-8-10-14)20(3,13-15)27-19(23)25-5-2/h6-12H,4-5,13H2,1-3H3
InChIKeyUDFNYJDGXAOKSB-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.19
Rot. Bonds6

About (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate

(2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate (PubChem CID 142932065) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate.

Molecular Properties

Compound Name(2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate
PubChem CID142932065
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate
SMILESCCOC(=O)OC1=CC=C(C(=O)c2ccccc2)C(C)(OC(=O)OCC)C1
InChIInChI=1S/C20H22O7/c1-4-24-18(22)26-15-11-12-16(17(21)14-9-7-6-8-10-14)20(3,13-15)27-19(23)25-5-2/h6-12H,4-5,13H2,1-3H3
InChIKeyUDFNYJDGXAOKSB-UHFFFAOYSA-N
XLogP4.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
ethyl 1-phenylethenyl carbonate
CID 10081285
ethyl [(E)-1-phenylpropylideneamino] carbonate
CID 134874580
CID 158970570
CID 158970570
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate
CID 174779093
(6-acetyloxy-4-benzoyl-2,6-dimethylcyclohexa-1,3-dien-1-yl) acetate
CID 70524005
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate?
The IUPAC name of (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate (CID 142932065) is (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate.
What is the SMILES notation for (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate?
The canonical SMILES for (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate is CCOC(=O)OC1=CC=C(C(=O)c2ccccc2)C(C)(OC(=O)OCC)C1.
What is the InChIKey of (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate?
The InChIKey is UDFNYJDGXAOKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-4-24-18(22)26-15-11-12-16(17(21)14-9-7-6-8-10-14)20(3,13-15)27-19(23)25-5-2/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate?
(2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate has a molecular weight of 374.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-5-ethoxycarbonyloxy-1-methylcyclohexa-2,4-dien-1-yl) ethyl carbonate is sourced from PubChem (CID 142932065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).