(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one

C24H29NO4S — CID 71800928

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(SCC2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C24H29NO4S/c1-27-20-6-8-21(9-7-20)30-17-19-12-14-25(15-13-19)24(26)11-5-18-4-10-22(28-2)23(16-18)29-3/h4-11,16,19H,12-15,17H2,1-3H3/b11-5+
InChIKeyHIXUNQZLJOTBMM-VZUCSPMQSA-N
MW427.57 g/mol
LogP4.76
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 71800928) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID71800928
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(SCC2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C24H29NO4S/c1-27-20-6-8-21(9-7-20)30-17-19-12-14-25(15-13-19)24(26)11-5-18-4-10-22(28-2)23(16-18)29-3/h4-11,16,19H,12-15,17H2,1-3H3/b11-5+
InChIKeyHIXUNQZLJOTBMM-VZUCSPMQSA-N
XLogP4.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one (CID 71800928) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(SCC2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HIXUNQZLJOTBMM-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-27-20-6-8-21(9-7-20)30-17-19-12-14-25(15-13-19)24(26)11-5-18-4-10-22(28-2)23(16-18)29-3/h4-11,16,19H,12-15,17H2,1-3H3/b11-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 427.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71800928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).