[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate

C28H35BrO6 — CID 102272410

IUPAC[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C28H35BrO6/c1-21(2)27(30)34-19-11-9-7-5-4-6-8-10-18-33-23-13-15-24(16-14-23)35-28(31)22-12-17-26(32-3)25(29)20-22/h12-17,20H,1,4-11,18-19H2,2-3H3
InChIKeyHZWHEPCRBWCAEA-UHFFFAOYSA-N
MW547.49 g/mol
LogP7.30
Rot. Bonds16

About [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate

[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate (PubChem CID 102272410) has the molecular formula C28H35BrO6 and a molecular weight of 547.49 g/mol. Its IUPAC name is [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
PubChem CID102272410
Molecular FormulaC28H35BrO6
Molecular Weight547.49 g/mol
Exact Mass546.16
IUPAC Name[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C28H35BrO6/c1-21(2)27(30)34-19-11-9-7-5-4-6-8-10-18-33-23-13-15-24(16-14-23)35-28(31)22-12-17-26(32-3)25(29)20-22/h12-17,20H,1,4-11,18-19H2,2-3H3
InChIKeyHZWHEPCRBWCAEA-UHFFFAOYSA-N
XLogP7.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 170647400
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540

Frequently Asked Questions

What is the IUPAC name of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate (CID 102272410) is [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate?
The InChIKey is HZWHEPCRBWCAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrO6/c1-21(2)27(30)34-19-11-9-7-5-4-6-8-10-18-33-23-13-15-24(16-14-23)35-28(31)22-12-17-26(32-3)25(29)20-22/h12-17,20H,1,4-11,18-19H2,2-3H3.
What are the key properties of [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate?
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate has a molecular weight of 547.49 g/mol, XLogP of 7.30, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 102272410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).