[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate

C29H26O7 — CID 58773881

IUPAC[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate
SMILESC=COCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C29H26O7/c1-3-24(30)20-35-26-12-6-21(7-13-26)28(31)22-8-16-27(17-9-22)36-29(32)23-10-14-25(15-11-23)34-19-5-18-33-4-2/h3-4,6-17H,1-2,5,18-20H2
InChIKeyPXPZHXPXQOMBMA-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.20
Rot. Bonds14

About [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate

[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate (PubChem CID 58773881) has the molecular formula C29H26O7 and a molecular weight of 486.52 g/mol. Its IUPAC name is [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate
PubChem CID58773881
Molecular FormulaC29H26O7
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Name[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate
SMILESC=COCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C29H26O7/c1-3-24(30)20-35-26-12-6-21(7-13-26)28(31)22-8-16-27(17-9-22)36-29(32)23-10-14-25(15-11-23)34-19-5-18-33-4-2/h3-4,6-17H,1-2,5,18-20H2
InChIKeyPXPZHXPXQOMBMA-UHFFFAOYSA-N
XLogP5.20
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[[4-[3-(ethenoxymethoxy)propoxy]phenoxy]methoxy]phenyl] 4-prop-2-enoyloxybenzoate
CID 91213752
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate?
The IUPAC name of [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate (CID 58773881) is [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate.
What is the SMILES notation for [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate?
The canonical SMILES for [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate is C=COCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccc(OCC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate?
The InChIKey is PXPZHXPXQOMBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O7/c1-3-24(30)20-35-26-12-6-21(7-13-26)28(31)22-8-16-27(17-9-22)36-29(32)23-10-14-25(15-11-23)34-19-5-18-33-4-2/h3-4,6-17H,1-2,5,18-20H2.
What are the key properties of [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate?
[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate has a molecular weight of 486.52 g/mol, XLogP of 5.20, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate is sourced from PubChem (CID 58773881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).