(E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C26H24O6 — CID 118714874

IUPAC(E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2cccc(O)c2)cc1
InChIInChI=1S/C26H24O6/c1-18-5-7-21(8-6-18)17-31-24-16-20(10-13-25(28)29)9-12-23(24)32-26(30)14-11-19-3-2-4-22(27)15-19/h2-10,12-13,15-16,27H,11,14,17H2,1H3,(H,28,29)/b13-10+
InChIKeyREXCTPLATXMIIV-JLHYYAGUSA-N
MW432.47 g/mol
LogP4.92
Rot. Bonds9

About (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 118714874) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID118714874
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name(E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2cccc(O)c2)cc1
InChIInChI=1S/C26H24O6/c1-18-5-7-21(8-6-18)17-31-24-16-20(10-13-25(28)29)9-12-23(24)32-26(30)14-11-19-3-2-4-22(27)15-19/h2-10,12-13,15-16,27H,11,14,17H2,1H3,(H,28,29)/b13-10+
InChIKeyREXCTPLATXMIIV-JLHYYAGUSA-N
XLogP4.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
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

(E)-3-[3-[(3-fluorophenyl)methoxy]-4-[3-(2,4,6-trifluorophenyl)propanoyloxy]phenyl]prop-2-enoic acid
CID 118714877
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-(4-hydroxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 89404903
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
(E)-6-[3,4-bis(phenylmethoxy)phenyl]-3-methylhex-5-ene-2,4-dione
CID 123400181
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
(E)-3-[4-methoxy-3-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43646383
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 118714874) is (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2cccc(O)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is REXCTPLATXMIIV-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H24O6/c1-18-5-7-21(8-6-18)17-31-24-16-20(10-13-25(28)29)9-12-23(24)32-26(30)14-11-19-3-2-4-22(27)15-19/h2-10,12-13,15-16,27H,11,14,17H2,1H3,(H,28,29)/b13-10+.
What are the key properties of (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 432.47 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(3-hydroxyphenyl)propanoyloxy]-3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118714874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).