3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde

C24H27NO5 — CID 89012569

IUPAC3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
SMILESCOc1ccc(/C=C/C(=O)c2c(OC)cc(C=O)c(CN3CCCCC3)c2O)cc1
InChIInChI=1S/C24H27NO5/c1-29-19-9-6-17(7-10-19)8-11-21(27)23-22(30-2)14-18(16-26)20(24(23)28)15-25-12-4-3-5-13-25/h6-11,14,16,28H,3-5,12-13,15H2,1-2H3/b11-8+
InChIKeyRAKGAOMTVPBINU-DHZHZOJOSA-N
MW409.48 g/mol
LogP4.10
Rot. Bonds8

About 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde

3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde (PubChem CID 89012569) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
PubChem CID89012569
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
SMILESCOc1ccc(/C=C/C(=O)c2c(OC)cc(C=O)c(CN3CCCCC3)c2O)cc1
InChIInChI=1S/C24H27NO5/c1-29-19-9-6-17(7-10-19)8-11-21(27)23-22(30-2)14-18(16-26)20(24(23)28)15-25-12-4-3-5-13-25/h6-11,14,16,28H,3-5,12-13,15H2,1-2H3/b11-8+
InChIKeyRAKGAOMTVPBINU-DHZHZOJOSA-N
XLogP4.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 138507968
(E)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54754558
(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 138507962
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 25208635
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
1-(2-hydroxy-6-methoxy-4-methylsulfanylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 70481141

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde?
The IUPAC name of 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde (CID 89012569) is 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde?
The canonical SMILES for 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde is COc1ccc(/C=C/C(=O)c2c(OC)cc(C=O)c(CN3CCCCC3)c2O)cc1.
What is the InChIKey of 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde?
The InChIKey is RAKGAOMTVPBINU-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27NO5/c1-29-19-9-6-17(7-10-19)8-11-21(27)23-22(30-2)14-18(16-26)20(24(23)28)15-25-12-4-3-5-13-25/h6-11,14,16,28H,3-5,12-13,15H2,1-2H3/b11-8+.
What are the key properties of 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde?
3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde has a molecular weight of 409.48 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 89012569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).