3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one

C23H26ClNO4 — CID 87150905

IUPAC3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one
SMILESCOc1cc(OC)c(C(C=C=O)c2cccc(Cl)c2)c(O)c1CN1CCCCC1
InChIInChI=1S/C23H26ClNO4/c1-28-20-14-21(29-2)22(18(9-12-26)16-7-6-8-17(24)13-16)23(27)19(20)15-25-10-4-3-5-11-25/h6-9,13-14,18,27H,3-5,10-11,15H2,1-2H3
InChIKeyPRPAVWDMGPXEAD-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.57
Rot. Bonds7

About 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one

3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one (PubChem CID 87150905) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one
PubChem CID87150905
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one
SMILESCOc1cc(OC)c(C(C=C=O)c2cccc(Cl)c2)c(O)c1CN1CCCCC1
InChIInChI=1S/C23H26ClNO4/c1-28-20-14-21(29-2)22(18(9-12-26)16-7-6-8-17(24)13-16)23(27)19(20)15-25-10-4-3-5-11-25/h6-9,13-14,18,27H,3-5,10-11,15H2,1-2H3
InChIKeyPRPAVWDMGPXEAD-UHFFFAOYSA-N
XLogP4.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate
CID 117243277
(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 138507968
3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548703
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
1-[(2,6-dimethoxy-4-methylphenyl)methyl]piperidine
CID 166722775
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,6-dimethoxybenzamide
CID 112506810
bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 57236214
3-(azocan-1-yl)-1-(3-chlorophenyl)propan-1-amine
CID 62629736

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one?
The IUPAC name of 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one (CID 87150905) is 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one is COc1cc(OC)c(C(C=C=O)c2cccc(Cl)c2)c(O)c1CN1CCCCC1.
What is the InChIKey of 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one?
The InChIKey is PRPAVWDMGPXEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-28-20-14-21(29-2)22(18(9-12-26)16-7-6-8-17(24)13-16)23(27)19(20)15-25-10-4-3-5-11-25/h6-9,13-14,18,27H,3-5,10-11,15H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one?
3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one has a molecular weight of 415.92 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-1-en-1-one is sourced from PubChem (CID 87150905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).