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

C26H24O5 — CID 19207710

IUPACbenzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H24O5/c1-2-18-29-24-11-7-6-10-21(24)14-17-25(27)31-23-15-12-22(13-16-23)26(28)30-19-20-8-4-3-5-9-20/h3-17H,2,18-19H2,1H3/b17-14+
InChIKeyVVAXMVSESWQXOV-SAPNQHFASA-N
MW416.47 g/mol
LogP5.45
Rot. Bonds9

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

benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 19207710) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID19207710
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Namebenzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H24O5/c1-2-18-29-24-11-7-6-10-21(24)14-17-25(27)31-23-15-12-22(13-16-23)26(28)30-19-20-8-4-3-5-9-20/h3-17H,2,18-19H2,1H3/b17-14+
InChIKeyVVAXMVSESWQXOV-SAPNQHFASA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.45
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-ethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207652
(4-acetylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207715
(4-bromophenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207692
[4-(4-methylphenyl)phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207703
(4-tert-butylphenyl) (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207685
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
benzyl 4-acetyloxybenzoate
CID 734064
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207721

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate (CID 19207710) is benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate is CCCOc1ccccc1/C=C/C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is VVAXMVSESWQXOV-SAPNQHFASA-N. The full InChI is InChI=1S/C26H24O5/c1-2-18-29-24-11-7-6-10-21(24)14-17-25(27)31-23-15-12-22(13-16-23)26(28)30-19-20-8-4-3-5-9-20/h3-17H,2,18-19H2,1H3/b17-14+.
What are the key properties of benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate?
benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 416.47 g/mol, XLogP of 5.45, 9 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-propoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 19207710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).