[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate

C21H18O5 — CID 6263942

IUPAC[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)/C=C/C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-3-5-19(22)25-17-11-7-15(8-12-17)21(24)16-9-13-18(14-10-16)26-20(23)6-4-2/h3-14H,1-2H3/b5-3+,6-4+
InChIKeyOKHCNLTVKJEBBS-GGWOSOGESA-N
MW350.37 g/mol
LogP3.88
Rot. Bonds6

About [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate

[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate (PubChem CID 6263942) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
PubChem CID6263942
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)/C=C/C)cc2)cc1
InChIInChI=1S/C21H18O5/c1-3-5-19(22)25-17-11-7-15(8-12-17)21(24)16-9-13-18(14-10-16)26-20(23)6-4-2/h3-14H,1-2H3/b5-3+,6-4+
InChIKeyOKHCNLTVKJEBBS-GGWOSOGESA-N
XLogP3.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-enoyloxybenzenesulfonic acid
CID 56635705
(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
CID 18993852
[3-[4-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)benzoyl]phenoxy]-2-hydroxypropyl] but-2-enoate
CID 141091325
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
CID 174951659
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
(4-aminophenyl) (E)-3-[4-[4-[(E)-3-(4-aminophenoxy)-3-oxoprop-1-enyl]benzoyl]phenyl]prop-2-enoate
CID 90399468
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
[1-(4-benzoylphenoxy)-2-hydroxypropyl] but-2-enoate
CID 174671749
[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
[4-[9-(4-but-2-enoyloxyphenyl)fluoren-9-yl]phenyl] but-2-enoate
CID 77431190

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate (CID 6263942) is [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)/C=C/C)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate?
The InChIKey is OKHCNLTVKJEBBS-GGWOSOGESA-N. The full InChI is InChI=1S/C21H18O5/c1-3-5-19(22)25-17-11-7-15(8-12-17)21(24)16-9-13-18(14-10-16)26-20(23)6-4-2/h3-14H,1-2H3/b5-3+,6-4+.
What are the key properties of [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate?
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 6263942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).