ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate

C19H21BrO5 — CID 150294145

IUPACethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(OCCOC(C)=O)C=CC(c2cccc(Br)c2)=CC1
InChIInChI=1S/C19H21BrO5/c1-3-23-18(22)19(25-12-11-24-14(2)21)9-7-15(8-10-19)16-5-4-6-17(20)13-16/h4-9,13H,3,10-12H2,1-2H3
InChIKeyGIFQNNCHMUWXMN-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.67
Rot. Bonds7

About ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate

ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 150294145) has the molecular formula C19H21BrO5 and a molecular weight of 409.28 g/mol. Its IUPAC name is ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID150294145
Molecular FormulaC19H21BrO5
Molecular Weight409.28 g/mol
Exact Mass408.06
IUPAC Nameethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(OCCOC(C)=O)C=CC(c2cccc(Br)c2)=CC1
InChIInChI=1S/C19H21BrO5/c1-3-23-18(22)19(25-12-11-24-14(2)21)9-7-15(8-10-19)16-5-4-6-17(20)13-16/h4-9,13H,3,10-12H2,1-2H3
InChIKeyGIFQNNCHMUWXMN-UHFFFAOYSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate (CID 150294145) is ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(OCCOC(C)=O)C=CC(c2cccc(Br)c2)=CC1.
What is the InChIKey of ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GIFQNNCHMUWXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO5/c1-3-23-18(22)19(25-12-11-24-14(2)21)9-7-15(8-10-19)16-5-4-6-17(20)13-16/h4-9,13H,3,10-12H2,1-2H3.
What are the key properties of ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate?
ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 409.28 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-acetyloxyethoxy)-4-(3-bromophenyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 150294145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).