(E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid

C26H24O4 — CID 10111602

IUPAC(E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C26H24O4/c1-29-25-18-20(14-16-24(25)30-19-21-8-3-2-4-9-21)10-7-13-22-11-5-6-12-23(22)15-17-26(27)28/h2-12,14-18H,13,19H2,1H3,(H,27,28)/b10-7+,17-15+
InChIKeyUZOKLIQHROZOQA-GUNRCEPCSA-N
MW400.47 g/mol
LogP5.63
Rot. Bonds9

About (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid (PubChem CID 10111602) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
PubChem CID10111602
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name(E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C26H24O4/c1-29-25-18-20(14-16-24(25)30-19-21-8-3-2-4-9-21)10-7-13-22-11-5-6-12-23(22)15-17-26(27)28/h2-12,14-18H,13,19H2,1H3,(H,27,28)/b10-7+,17-15+
InChIKeyUZOKLIQHROZOQA-GUNRCEPCSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid (CID 10111602) is (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The InChIKey is UZOKLIQHROZOQA-GUNRCEPCSA-N. The full InChI is InChI=1S/C26H24O4/c1-29-25-18-20(14-16-24(25)30-19-21-8-3-2-4-9-21)10-7-13-22-11-5-6-12-23(22)15-17-26(27)28/h2-12,14-18H,13,19H2,1H3,(H,27,28)/b10-7+,17-15+.
What are the key properties of (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid has a molecular weight of 400.47 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10111602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).