(E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one

C24H28O6 — CID 139626226

IUPAC(E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one
SMILESCO/C(=C(/O)C(=O)c1ccccc1C1(O)CCCCC1)c1cccc(OC)c1OC
InChIInChI=1S/C24H28O6/c1-28-19-13-9-11-17(22(19)29-2)23(30-3)21(26)20(25)16-10-5-6-12-18(16)24(27)14-7-4-8-15-24/h5-6,9-13,26-27H,4,7-8,14-15H2,1-3H3/b23-21+
InChIKeyWOFMVLRDKIXWMH-XTQSDGFTSA-N
MW412.48 g/mol
LogP4.61
Rot. Bonds7

About (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one

(E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one (PubChem CID 139626226) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one
PubChem CID139626226
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one
SMILESCO/C(=C(/O)C(=O)c1ccccc1C1(O)CCCCC1)c1cccc(OC)c1OC
InChIInChI=1S/C24H28O6/c1-28-19-13-9-11-17(22(19)29-2)23(30-3)21(26)20(25)16-10-5-6-12-18(16)24(27)14-7-4-8-15-24/h5-6,9-13,26-27H,4,7-8,14-15H2,1-3H3/b23-21+
InChIKeyWOFMVLRDKIXWMH-XTQSDGFTSA-N
XLogP4.61
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one (CID 139626226) is (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one is CO/C(=C(/O)C(=O)c1ccccc1C1(O)CCCCC1)c1cccc(OC)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one?
The InChIKey is WOFMVLRDKIXWMH-XTQSDGFTSA-N. The full InChI is InChI=1S/C24H28O6/c1-28-19-13-9-11-17(22(19)29-2)23(30-3)21(26)20(25)16-10-5-6-12-18(16)24(27)14-7-4-8-15-24/h5-6,9-13,26-27H,4,7-8,14-15H2,1-3H3/b23-21+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one?
(E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one has a molecular weight of 412.48 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-2-hydroxy-1-[2-(1-hydroxycyclohexyl)phenyl]-3-methoxyprop-2-en-1-one is sourced from PubChem (CID 139626226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).