[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate

C23H23BrO7 — CID 68925882

IUPAC[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate
SMILESCOc1cc(/C=C/C(=O)OCCCCBr)ccc1OC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C23H23BrO7/c1-16(25)30-19-8-4-3-7-18(19)23(27)31-20-11-9-17(15-21(20)28-2)10-12-22(26)29-14-6-5-13-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/b12-10+
InChIKeyZMFDJTCWSUIIOR-ZRDIBKRKSA-N
MW491.33 g/mol
LogP4.57
Rot. Bonds10

About [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate

[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate (PubChem CID 68925882) has the molecular formula C23H23BrO7 and a molecular weight of 491.33 g/mol. Its IUPAC name is [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate
PubChem CID68925882
Molecular FormulaC23H23BrO7
Molecular Weight491.33 g/mol
Exact Mass490.06
IUPAC Name[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate
SMILESCOc1cc(/C=C/C(=O)OCCCCBr)ccc1OC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C23H23BrO7/c1-16(25)30-19-8-4-3-7-18(19)23(27)31-20-11-9-17(15-21(20)28-2)10-12-22(26)29-14-6-5-13-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/b12-10+
InChIKeyZMFDJTCWSUIIOR-ZRDIBKRKSA-N
XLogP4.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 140988184
4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
CID 6475190
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
CID 85041314
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate?
The IUPAC name of [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate (CID 68925882) is [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate.
What is the SMILES notation for [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate?
The canonical SMILES for [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate is COc1cc(/C=C/C(=O)OCCCCBr)ccc1OC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate?
The InChIKey is ZMFDJTCWSUIIOR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H23BrO7/c1-16(25)30-19-8-4-3-7-18(19)23(27)31-20-11-9-17(15-21(20)28-2)10-12-22(26)29-14-6-5-13-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/b12-10+.
What are the key properties of [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate?
[4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate has a molecular weight of 491.33 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-bromobutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-acetyloxybenzoate is sourced from PubChem (CID 68925882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).