(E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine

C28H35NO6S — CID 6448842

IUPAC(E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine
SMILESCOC(COc1cccc2c1SCCC2)CN1CCC(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H31NO2S.C4H4O4/c1-26-22(18-27-23-11-5-9-21-10-6-16-28-24(21)23)17-25-14-12-20(13-15-25)19-7-3-2-4-8-19;5-3(6)1-2-4(7)8/h2-5,7-9,11,20,22H,6,10,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNCRPGBKJFZCLLY-WLHGVMLRSA-N
MW513.66 g/mol
LogP4.71
Rot. Bonds9

About (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine

(E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine (PubChem CID 6448842) has the molecular formula C28H35NO6S and a molecular weight of 513.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine
PubChem CID6448842
Molecular FormulaC28H35NO6S
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Name(E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine
SMILESCOC(COc1cccc2c1SCCC2)CN1CCC(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H31NO2S.C4H4O4/c1-26-22(18-27-23-11-5-9-21-10-6-16-28-24(21)23)17-25-14-12-20(13-15-25)19-7-3-2-4-8-19;5-3(6)1-2-4(7)8/h2-5,7-9,11,20,22H,6,10,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNCRPGBKJFZCLLY-WLHGVMLRSA-N
XLogP4.71
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine (CID 6448842) is (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine is COC(COc1cccc2c1SCCC2)CN1CCC(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine?
The InChIKey is NCRPGBKJFZCLLY-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H31NO2S.C4H4O4/c1-26-22(18-27-23-11-5-9-21-10-6-16-28-24(21)23)17-25-14-12-20(13-15-25)19-7-3-2-4-8-19;5-3(6)1-2-4(7)8/h2-5,7-9,11,20,22H,6,10,12-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine?
(E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine has a molecular weight of 513.66 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylpiperidine is sourced from PubChem (CID 6448842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).