methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate

C21H22O5 — CID 58785395

IUPACmethyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22O5/c1-3-20(22)26-15-5-4-14-25-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21(23)24-2/h3,6-13H,1,4-5,14-15H2,2H3
InChIKeyONBYGNOUNVGDNG-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.03
Rot. Bonds9

About methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate

methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate (PubChem CID 58785395) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
PubChem CID58785395
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22O5/c1-3-20(22)26-15-5-4-14-25-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21(23)24-2/h3,6-13H,1,4-5,14-15H2,2H3
InChIKeyONBYGNOUNVGDNG-UHFFFAOYSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 88609531
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate (CID 58785395) is methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate is C=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
The InChIKey is ONBYGNOUNVGDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-3-20(22)26-15-5-4-14-25-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21(23)24-2/h3,6-13H,1,4-5,14-15H2,2H3.
What are the key properties of methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate?
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate has a molecular weight of 354.40 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate is sourced from PubChem (CID 58785395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).