(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate

C25H22O4 — CID 19181764

IUPAC(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)cc1
InChIInChI=1S/C25H22O4/c1-3-28-22-13-9-19(10-14-22)11-16-24(26)29-23-15-12-21(17-18(23)2)25(27)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3/b16-11+
InChIKeyJLCXABYKRAETKX-LFIBNONCSA-N
MW386.45 g/mol
LogP5.24
Rot. Bonds7

About (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate

(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 19181764) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID19181764
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)cc1
InChIInChI=1S/C25H22O4/c1-3-28-22-13-9-19(10-14-22)11-16-24(26)29-23-15-12-21(17-18(23)2)25(27)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3/b16-11+
InChIKeyJLCXABYKRAETKX-LFIBNONCSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.24
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

(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731126
(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184968
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
[4-(4-butylbenzoyl)oxy-3-methylphenyl] 4-butylbenzoate;[4-(4-ethoxybenzoyl)oxy-3-methylphenyl] 4-methylbenzoate;[4-(4-ethylbenzoyl)oxy-3-methylphenyl] 4-ethylbenzoate;[4-(4-methoxybenzoyl)oxy-3-methylphenyl] 4-methylbenzoate;[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-3-methylphenyl] (E)-3-(4-methylphenyl)prop-2-enoate;[3-methyl-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;[3-methyl-4-(4-phenylbenzoyl)oxyphenyl] 4-phenylbenzoate;[3-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] (E)-3-phenylprop-2-enoate;[3-methyl-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 158888074
(4-benzoyl-2-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19179632
(4-benzoyl-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 19179774
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
(4-ethoxyphenyl) 4-carboxyoxy-3-methylbenzoate
CID 71651123
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738

Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 19181764) is (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccccc3)cc2C)cc1.
What is the InChIKey of (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is JLCXABYKRAETKX-LFIBNONCSA-N. The full InChI is InChI=1S/C25H22O4/c1-3-28-22-13-9-19(10-14-22)11-16-24(26)29-23-15-12-21(17-18(23)2)25(27)20-7-5-4-6-8-20/h4-17H,3H2,1-2H3/b16-11+.
What are the key properties of (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate?
(4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-methylphenyl) (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19181764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).