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

C27H35NO6S — CID 6448844

IUPAC(E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
SMILESCOC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H31NO2S.C4H4O4/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22;5-3(6)1-2-4(7)8/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKFQZTRQFBVTGQR-WLHGVMLRSA-N
MW501.65 g/mol
LogP4.44
Rot. Bonds13

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

(E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine (PubChem CID 6448844) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
PubChem CID6448844
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Name(E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
SMILESCOC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H31NO2S.C4H4O4/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22;5-3(6)1-2-4(7)8/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKFQZTRQFBVTGQR-WLHGVMLRSA-N
XLogP4.44
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine (CID 6448844) is (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine is COC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
The InChIKey is KFQZTRQFBVTGQR-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H31NO2S.C4H4O4/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22;5-3(6)1-2-4(7)8/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine?
(E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine has a molecular weight of 501.65 g/mol, XLogP of 4.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 6448844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).