(E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

C25H32O8 — CID 73056336

IUPAC(E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C(=C\c2ccc(OC)c(OC(C)C)c2OC(C)C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H32O8/c1-14(2)32-22-16(9-10-19(28-5)24(22)33-15(3)4)11-18(25(26)27)17-12-20(29-6)23(31-8)21(13-17)30-7/h9-15H,1-8H3,(H,26,27)/b18-11+
InChIKeyVJLRCWCWAQEPEH-WOJGMQOQSA-N
MW460.52 g/mol
LogP4.92
Rot. Bonds11

About (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

(E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 73056336) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
PubChem CID73056336
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C(=C\c2ccc(OC)c(OC(C)C)c2OC(C)C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H32O8/c1-14(2)32-22-16(9-10-19(28-5)24(22)33-15(3)4)11-18(25(26)27)17-12-20(29-6)23(31-8)21(13-17)30-7/h9-15H,1-8H3,(H,26,27)/b18-11+
InChIKeyVJLRCWCWAQEPEH-WOJGMQOQSA-N
XLogP4.92
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid (CID 73056336) is (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is COc1cc(/C(=C\c2ccc(OC)c(OC(C)C)c2OC(C)C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is VJLRCWCWAQEPEH-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H32O8/c1-14(2)32-22-16(9-10-19(28-5)24(22)33-15(3)4)11-18(25(26)27)17-12-20(29-6)23(31-8)21(13-17)30-7/h9-15H,1-8H3,(H,26,27)/b18-11+.
What are the key properties of (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid?
(E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 460.52 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-2,3-di(propan-2-yloxy)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 73056336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).