(E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol

C28H39NO5 — CID 6438837

IUPAC(E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol
SMILESCCC(C)N(CCCC(O)(c1ccccc1)c1ccccc1)C(C)CC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H35NO.C4H4O4/c1-5-20(3)25(21(4)6-2)19-13-18-24(26,22-14-9-7-10-15-22)23-16-11-8-12-17-23;5-3(6)1-2-4(7)8/h7-12,14-17,20-21,26H,5-6,13,18-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNGKQUOVJEFUNDW-WLHGVMLRSA-N
MW469.62 g/mol
LogP5.31
Rot. Bonds12

About (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol

(E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol (PubChem CID 6438837) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol
PubChem CID6438837
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name(E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol
SMILESCCC(C)N(CCCC(O)(c1ccccc1)c1ccccc1)C(C)CC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H35NO.C4H4O4/c1-5-20(3)25(21(4)6-2)19-13-18-24(26,22-14-9-7-10-15-22)23-16-11-8-12-17-23;5-3(6)1-2-4(7)8/h7-12,14-17,20-21,26H,5-6,13,18-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNGKQUOVJEFUNDW-WLHGVMLRSA-N
XLogP5.31
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol?
The IUPAC name of (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol (CID 6438837) is (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol?
The canonical SMILES for (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol is CCC(C)N(CCCC(O)(c1ccccc1)c1ccccc1)C(C)CC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol?
The InChIKey is NGKQUOVJEFUNDW-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H35NO.C4H4O4/c1-5-20(3)25(21(4)6-2)19-13-18-24(26,22-14-9-7-10-15-22)23-16-11-8-12-17-23;5-3(6)1-2-4(7)8/h7-12,14-17,20-21,26H,5-6,13,18-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol?
(E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol has a molecular weight of 469.62 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[di(butan-2-yl)amino]-1,1-diphenylbutan-1-ol is sourced from PubChem (CID 6438837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).