[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C32H32O7 — CID 101373256

IUPAC[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C32H32O7/c1-24(2)31(34)37-23-9-4-3-8-22-36-27-15-13-26(14-16-27)32(35)39-29-19-17-28(18-20-29)38-30(33)21-12-25-10-6-5-7-11-25/h5-7,10-21H,1,3-4,8-9,22-23H2,2H3/b21-12+
InChIKeyHICYKIFGKQYARS-CIAFOILYSA-N
MW528.60 g/mol
LogP6.58
Rot. Bonds14

About [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 101373256) has the molecular formula C32H32O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID101373256
Molecular FormulaC32H32O7
Molecular Weight528.60 g/mol
Exact Mass528.21
IUPAC Name[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C32H32O7/c1-24(2)31(34)37-23-9-4-3-8-22-36-27-15-13-26(14-16-27)32(35)39-29-19-17-28(18-20-29)38-30(33)21-12-25-10-6-5-7-11-25/h5-7,10-21H,1,3-4,8-9,22-23H2,2H3/b21-12+
InChIKeyHICYKIFGKQYARS-CIAFOILYSA-N
XLogP6.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
(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
[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 129281761
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
CID 154620091
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 101373256) is [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is HICYKIFGKQYARS-CIAFOILYSA-N. The full InChI is InChI=1S/C32H32O7/c1-24(2)31(34)37-23-9-4-3-8-22-36-27-15-13-26(14-16-27)32(35)39-29-19-17-28(18-20-29)38-30(33)21-12-25-10-6-5-7-11-25/h5-7,10-21H,1,3-4,8-9,22-23H2,2H3/b21-12+.
What are the key properties of [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 528.60 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 101373256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).