methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate

C28H46O5 — CID 58785374

IUPACmethyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)OC)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C28H46O5/c1-5-8-11-14-21-31-25-19-17-24(18-20-26(29)30-4)27(32-22-15-12-9-6-2)28(25)33-23-16-13-10-7-3/h17-20H,5-16,21-23H2,1-4H3/b20-18+
InChIKeyPHJMRELYFFVPFV-CZIZESTLSA-N
MW462.67 g/mol
LogP7.75
Rot. Bonds20

About methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate

methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate (PubChem CID 58785374) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
PubChem CID58785374
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Namemethyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/C(=O)OC)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C28H46O5/c1-5-8-11-14-21-31-25-19-17-24(18-20-26(29)30-4)27(32-22-15-12-9-6-2)28(25)33-23-16-13-10-7-3/h17-20H,5-16,21-23H2,1-4H3/b20-18+
InChIKeyPHJMRELYFFVPFV-CZIZESTLSA-N
XLogP7.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.75
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'}

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Related Compounds

[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
1-O-[4-[2,3-dihexoxy-4-[3-oxo-3-[4-[3-(2,3,4-trihexoxyphenyl)prop-2-enoyloxy]phenoxy]prop-1-enyl]phenoxy]butyl] 4-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 91178194
methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate
CID 54085245
[4-[(E)-3-[2-hexoxy-3,4-bis(4-prop-2-enylperoxybutoxy)phenyl]prop-2-enoyl]oxycyclohexyl] (E)-3-[3,4-bis(4-ethenoxybutoxy)-2-hexoxyphenyl]prop-2-enoate
CID 58764659
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047
(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
CID 82160648
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
methyl (E)-3-[4-[6-(2-triethoxysilylethylcarbamoyloxy)hexoxy]naphthalen-1-yl]prop-2-enoate
CID 139766244
[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate
CID 58764566

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate (CID 58785374) is methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(/C=C/C(=O)OC)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
The InChIKey is PHJMRELYFFVPFV-CZIZESTLSA-N. The full InChI is InChI=1S/C28H46O5/c1-5-8-11-14-21-31-25-19-17-24(18-20-26(29)30-4)27(32-22-15-12-9-6-2)28(25)33-23-16-13-10-7-3/h17-20H,5-16,21-23H2,1-4H3/b20-18+.
What are the key properties of methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate?
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate has a molecular weight of 462.67 g/mol, XLogP of 7.75, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate is sourced from PubChem (CID 58785374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).