benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate

C25H22O5 — CID 19207652

IUPACbenzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H22O5/c1-2-28-23-11-7-6-10-20(23)14-17-24(26)30-22-15-12-21(13-16-22)25(27)29-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3/b17-14+
InChIKeyKVFTUPCRNGNRMW-SAPNQHFASA-N
MW402.45 g/mol
LogP5.06
Rot. Bonds8

About benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate

benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 19207652) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID19207652
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Namebenzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H22O5/c1-2-28-23-11-7-6-10-20(23)14-17-24(26)30-22-15-12-21(13-16-22)25(27)29-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3/b17-14+
InChIKeyKVFTUPCRNGNRMW-SAPNQHFASA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.06
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

benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207710
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
(4-ethoxyphenyl)methyl benzoate
CID 91595481
(E)-3-(2-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227551
(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715
ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate
CID 6234523
benzyl 4-acetyloxybenzoate
CID 734064
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
ethyl 4-[(2-formylphenoxy)methyl]benzoate
CID 87464157
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate (CID 19207652) is benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate is CCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is KVFTUPCRNGNRMW-SAPNQHFASA-N. The full InChI is InChI=1S/C25H22O5/c1-2-28-23-11-7-6-10-20(23)14-17-24(26)30-22-15-12-21(13-16-22)25(27)29-18-19-8-4-3-5-9-19/h3-17H,2,18H2,1H3/b17-14+.
What are the key properties of benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate?
benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 402.45 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 19207652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).