[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate

C28H30O5 — CID 144983591

IUPAC[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate
SMILESCOCCCOc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(CCOC)cc3)cc2)cc1
InChIInChI=1S/C28H30O5/c1-30-19-3-20-32-26-15-11-25(12-16-26)24-9-4-22(5-10-24)8-17-28(29)33-27-13-6-23(7-14-27)18-21-31-2/h4-17H,3,18-21H2,1-2H3/b17-8+
InChIKeyFQPQMHSRMBDHJR-CAOOACKPSA-N
MW446.54 g/mol
LogP5.58
Rot. Bonds12

About [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate

[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate (PubChem CID 144983591) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate
PubChem CID144983591
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate
SMILESCOCCCOc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(CCOC)cc3)cc2)cc1
InChIInChI=1S/C28H30O5/c1-30-19-3-20-32-26-15-11-25(12-16-26)24-9-4-22(5-10-24)8-17-28(29)33-27-13-6-23(7-14-27)18-21-31-2/h4-17H,3,18-21H2,1-2H3/b17-8+
InChIKeyFQPQMHSRMBDHJR-CAOOACKPSA-N
XLogP5.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
CID 130373833
1-[4-(4-pentylphenyl)phenyl]-3-(4-undecoxyphenyl)prop-2-en-1-one
CID 91073436
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 102003786
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate (CID 144983591) is [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate is COCCCOc1ccc(-c2ccc(/C=C/C(=O)Oc3ccc(CCOC)cc3)cc2)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate?
The InChIKey is FQPQMHSRMBDHJR-CAOOACKPSA-N. The full InChI is InChI=1S/C28H30O5/c1-30-19-3-20-32-26-15-11-25(12-16-26)24-9-4-22(5-10-24)8-17-28(29)33-27-13-6-23(7-14-27)18-21-31-2/h4-17H,3,18-21H2,1-2H3/b17-8+.
What are the key properties of [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate?
[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate has a molecular weight of 446.54 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 144983591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).