(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

C26H34O5 — CID 91554965

IUPAC(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1OC
InChIInChI=1S/C26H34O5/c1-4-6-8-9-19-30-24-16-10-21(20-25(24)28-3)11-17-26(27)31-23-14-12-22(13-15-23)29-18-7-5-2/h10-17,20H,4-9,18-19H2,1-3H3
InChIKeyLUTDNJHAZDKHLP-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.45
Rot. Bonds14

About (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 91554965) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID91554965
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1OC
InChIInChI=1S/C26H34O5/c1-4-6-8-9-19-30-24-16-10-21(20-25(24)28-3)11-17-26(27)31-23-14-12-22(13-15-23)29-18-7-5-2/h10-17,20H,4-9,18-19H2,1-3H3
InChIKeyLUTDNJHAZDKHLP-UHFFFAOYSA-N
XLogP6.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.45
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-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (CID 91554965) is (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)cc2)cc1OC.
What is the InChIKey of (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is LUTDNJHAZDKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-4-6-8-9-19-30-24-16-10-21(20-25(24)28-3)11-17-26(27)31-23-14-12-22(13-15-23)29-18-7-5-2/h10-17,20H,4-9,18-19H2,1-3H3.
What are the key properties of (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 426.55 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91554965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).