1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde

C29H31NO3 — CID 89497829

IUPAC1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde
SMILESC=C(C)c1cc(N2CCC(C=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C29H31NO3/c1-22(2)26-17-27(30-15-13-23(19-31)14-16-30)29(33-21-25-11-7-4-8-12-25)18-28(26)32-20-24-9-5-3-6-10-24/h3-12,17-19,23H,1,13-16,20-21H2,2H3
InChIKeyXJCKMYNWWPBQLJ-UHFFFAOYSA-N
MW441.57 g/mol
LogP6.29
Rot. Bonds9

About 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde

1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde (PubChem CID 89497829) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde
PubChem CID89497829
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde
SMILESC=C(C)c1cc(N2CCC(C=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C29H31NO3/c1-22(2)26-17-27(30-15-13-23(19-31)14-16-30)29(33-21-25-11-7-4-8-12-25)18-28(26)32-20-24-9-5-3-6-10-24/h3-12,17-19,23H,1,13-16,20-21H2,2H3
InChIKeyXJCKMYNWWPBQLJ-UHFFFAOYSA-N
XLogP6.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde
CID 123162290
2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
CID 86686420
2,4-bis(phenylmethoxy)-1-prop-1-en-2-ylbenzene
CID 24773359
1-(2-chlorophenyl)piperidine-4-carbaldehyde
CID 143235350
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate
CID 159151999
1-methyl-4-(2-phenylmethoxyphenyl)piperazine
CID 58996693
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 46915491
4-benzyl-1-(2-phenylmethoxy-5-piperidin-1-ylphenyl)piperidine
CID 130451089
6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 52952267
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
1-(1-cyclopropylethenyl)-2-phenylmethoxybenzene
CID 175668306

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde (CID 89497829) is 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde is C=C(C)c1cc(N2CCC(C=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde?
The InChIKey is XJCKMYNWWPBQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-22(2)26-17-27(30-15-13-23(19-31)14-16-30)29(33-21-25-11-7-4-8-12-25)18-28(26)32-20-24-9-5-3-6-10-24/h3-12,17-19,23H,1,13-16,20-21H2,2H3.
What are the key properties of 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde?
1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde has a molecular weight of 441.57 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 89497829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).