[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate

C29H28O7 — CID 148841931

IUPAC[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(C=C)cc3)CC2)cc1
InChIInChI=1S/C29H28O7/c1-3-21-7-9-22(10-8-21)28(31)35-25-15-17-26(18-16-25)36-29(32)23-11-13-24(14-12-23)33-19-5-6-20-34-27(30)4-2/h3-4,7-15,17H,1-2,5-6,16,18-20H2
InChIKeyOVSDYNVMMFPMSL-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.79
Rot. Bonds12

About [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate

[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate (PubChem CID 148841931) has the molecular formula C29H28O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate
PubChem CID148841931
Molecular FormulaC29H28O7
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(C=C)cc3)CC2)cc1
InChIInChI=1S/C29H28O7/c1-3-21-7-9-22(10-8-21)28(31)35-25-15-17-26(18-16-25)36-29(32)23-11-13-24(14-12-23)33-19-5-6-20-34-27(30)4-2/h3-4,7-15,17H,1-2,5-6,16,18-20H2
InChIKeyOVSDYNVMMFPMSL-UHFFFAOYSA-N
XLogP5.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(2-methylprop-2-enoylamino)benzoate
CID 137454200
[4-[4-(2-acetyloxyethylcarbamoyloxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 146507579
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 118880191
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxymethoxy]cyclohexa-1,3-dien-1-yl] 4-(prop-2-enoylamino)benzoate
CID 137454160
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate?
The IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate (CID 148841931) is [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate.
What is the SMILES notation for [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate?
The canonical SMILES for [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)OC2=CC=C(OC(=O)c3ccc(C=C)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate?
The InChIKey is OVSDYNVMMFPMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7/c1-3-21-7-9-22(10-8-21)28(31)35-25-15-17-26(18-16-25)36-29(32)23-11-13-24(14-12-23)33-19-5-6-20-34-27(30)4-2/h3-4,7-15,17H,1-2,5-6,16,18-20H2.
What are the key properties of [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate?
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate has a molecular weight of 488.54 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxycyclohexa-1,3-dien-1-yl] 4-ethenylbenzoate is sourced from PubChem (CID 148841931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).