[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate

C21H20O4 — CID 174951659

IUPAC[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(OC(=O)C=CC)cc2)cc1
InChIInChI=1S/C21H20O4/c1-3-5-21(23)25-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)24-20(22)4-2/h3-5,8-15H,2,6-7H2,1H3
InChIKeyNVECFEZXQPJESD-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.04
Rot. Bonds7

About [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate

[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate (PubChem CID 174951659) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
PubChem CID174951659
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(OC(=O)C=CC)cc2)cc1
InChIInChI=1S/C21H20O4/c1-3-5-21(23)25-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)24-20(22)4-2/h3-5,8-15H,2,6-7H2,1H3
InChIKeyNVECFEZXQPJESD-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
(4-butylphenyl) prop-2-enoate
CID 23635599
[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate
CID 121370026
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
[4-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952
tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
CID 68930141
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
bis(4-prop-2-enylphenyl) (Z)-but-2-enedioate
CID 67944878

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate?
The IUPAC name of [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate (CID 174951659) is [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate.
What is the SMILES notation for [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate?
The canonical SMILES for [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate is C=CC(=O)Oc1ccc(CCc2ccc(OC(=O)C=CC)cc2)cc1.
What is the InChIKey of [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate?
The InChIKey is NVECFEZXQPJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-3-5-21(23)25-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)24-20(22)4-2/h3-5,8-15H,2,6-7H2,1H3.
What are the key properties of [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate?
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate is sourced from PubChem (CID 174951659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).