[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate

C25H22O5 — CID 3529372

IUPAC[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
SMILESCCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C25H22O5/c1-3-29-22-11-4-18(5-12-22)6-17-24(26)19-7-15-23(16-8-19)30-25(27)20-9-13-21(28-2)14-10-20/h4-17H,3H2,1-2H3
InChIKeyYZTFPPMOQMKXQA-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.21
Rot. Bonds8

About [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate

[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate (PubChem CID 3529372) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
PubChem CID3529372
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
SMILESCCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C25H22O5/c1-3-29-22-11-4-18(5-12-22)6-17-24(26)19-7-15-23(16-8-19)30-25(27)20-9-13-21(28-2)14-10-20/h4-17H,3H2,1-2H3
InChIKeyYZTFPPMOQMKXQA-UHFFFAOYSA-N
XLogP5.21
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 ≤ 55.21
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-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate (CID 3529372) is [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate is CCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
The InChIKey is YZTFPPMOQMKXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-3-29-22-11-4-18(5-12-22)6-17-24(26)19-7-15-23(16-8-19)30-25(27)20-9-13-21(28-2)14-10-20/h4-17H,3H2,1-2H3.
What are the key properties of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate has a molecular weight of 402.45 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3529372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).