but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol

C24H31NO5 — CID 53447267

IUPACbut-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol
SMILESCC(C)CNCCCC(O)(c1ccccc1)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27NO.C4H4O4/c1-17(2)16-21-15-9-14-20(22,18-10-5-3-6-11-18)19-12-7-4-8-13-19;5-3(6)1-2-4(7)8/h3-8,10-13,17,21-22H,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeySUAYYSYTGBQBMK-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.66
Rot. Bonds10

About but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol

but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol (PubChem CID 53447267) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol
PubChem CID53447267
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Namebut-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol
SMILESCC(C)CNCCCC(O)(c1ccccc1)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27NO.C4H4O4/c1-17(2)16-21-15-9-14-20(22,18-10-5-3-6-11-18)19-12-7-4-8-13-19;5-3(6)1-2-4(7)8/h3-8,10-13,17,21-22H,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeySUAYYSYTGBQBMK-UHFFFAOYSA-N
XLogP3.66
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol?
The IUPAC name of but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol (CID 53447267) is but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol.
What is the SMILES notation for but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol?
The canonical SMILES for but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol is CC(C)CNCCCC(O)(c1ccccc1)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol?
The InChIKey is SUAYYSYTGBQBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO.C4H4O4/c1-17(2)16-21-15-9-14-20(22,18-10-5-3-6-11-18)19-12-7-4-8-13-19;5-3(6)1-2-4(7)8/h3-8,10-13,17,21-22H,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol?
but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol has a molecular weight of 413.51 g/mol, XLogP of 3.66, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-(2-methylpropylamino)-1,1-diphenylbutan-1-ol is sourced from PubChem (CID 53447267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).