3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one

C26H30ClNO4 — CID 55978664

IUPAC3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(C=CC(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C26H30ClNO4/c1-4-15-32-26-22(27)16-19(17-23(26)31-3)7-10-24(29)28-13-11-21(12-14-28)25(30)20-8-5-18(2)6-9-20/h5-10,16-17,21H,4,11-15H2,1-3H3
InChIKeyJDEUJGXEDBUZKE-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.58
Rot. Bonds8

About 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one

3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 55978664) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID55978664
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(C=CC(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C26H30ClNO4/c1-4-15-32-26-22(27)16-19(17-23(26)31-3)7-10-24(29)28-13-11-21(12-14-28)25(30)20-8-5-18(2)6-9-20/h5-10,16-17,21H,4,11-15H2,1-3H3
InChIKeyJDEUJGXEDBUZKE-UHFFFAOYSA-N
XLogP5.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chloro-5-methoxy-4-propoxybenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 60552365
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 51942883
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
N-benzyl-2-[4-[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 34437429
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94571670
(E)-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 24618337
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78777649
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one (CID 55978664) is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one is CCCOc1c(Cl)cc(C=CC(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JDEUJGXEDBUZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-4-15-32-26-22(27)16-19(17-23(26)31-3)7-10-24(29)28-13-11-21(12-14-28)25(30)20-8-5-18(2)6-9-20/h5-10,16-17,21H,4,11-15H2,1-3H3.
What are the key properties of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one?
3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.98 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55978664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).