(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid

C25H31NO7 — CID 11236443

IUPAC(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESC/C=C/c1ccc(OCC(O)CNCCOc2ccc(/C=C/C(=O)O)cc2OC)c(OC)c1
InChIInChI=1S/C25H31NO7/c1-4-5-18-6-10-22(24(14-18)31-3)33-17-20(27)16-26-12-13-32-21-9-7-19(8-11-25(28)29)15-23(21)30-2/h4-11,14-15,20,26-27H,12-13,16-17H2,1-3H3,(H,28,29)/b5-4+,11-8+
InChIKeyWNWVHTQZLLCHBA-OCJIRGAFSA-N
MW457.52 g/mol
LogP3.24
Rot. Bonds14

About (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 11236443) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID11236443
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESC/C=C/c1ccc(OCC(O)CNCCOc2ccc(/C=C/C(=O)O)cc2OC)c(OC)c1
InChIInChI=1S/C25H31NO7/c1-4-5-18-6-10-22(24(14-18)31-3)33-17-20(27)16-26-12-13-32-21-9-7-19(8-11-25(28)29)15-23(21)30-2/h4-11,14-15,20,26-27H,12-13,16-17H2,1-3H3,(H,28,29)/b5-4+,11-8+
InChIKeyWNWVHTQZLLCHBA-OCJIRGAFSA-N
XLogP3.24
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
CID 11144502
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 76946730
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3-methylbutan-1-amine
CID 76946866
1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 6219262
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 70512216
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]aniline
CID 76946846

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 11236443) is (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid is C/C=C/c1ccc(OCC(O)CNCCOc2ccc(/C=C/C(=O)O)cc2OC)c(OC)c1.
What is the InChIKey of (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is WNWVHTQZLLCHBA-OCJIRGAFSA-N. The full InChI is InChI=1S/C25H31NO7/c1-4-5-18-6-10-22(24(14-18)31-3)33-17-20(27)16-26-12-13-32-21-9-7-19(8-11-25(28)29)15-23(21)30-2/h4-11,14-15,20,26-27H,12-13,16-17H2,1-3H3,(H,28,29)/b5-4+,11-8+.
What are the key properties of (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 457.52 g/mol, XLogP of 3.24, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11236443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).