[1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate

C34H36FNO9 — CID 88610021

IUPAC[1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate
SMILESCCCCN1CC=C(c2ccc(F)cc2)C(CO)C1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C16H22FNO/c19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12;1-2-3-9-18-10-8-16(14(11-18)12-19)13-4-6-15(17)7-5-13/h1-10,13-14,19-20H;4-8,14,19H,2-3,9-12H2,1H3
InChIKeyZHUIBWQECYOFND-UHFFFAOYSA-N
MW621.66 g/mol
LogP3.41
Rot. Bonds10

About [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate

[1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate (PubChem CID 88610021) has the molecular formula C34H36FNO9 and a molecular weight of 621.66 g/mol. Its IUPAC name is [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name[1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate
PubChem CID88610021
Molecular FormulaC34H36FNO9
Molecular Weight621.66 g/mol
Exact Mass621.24
IUPAC Name[1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate
SMILESCCCCN1CC=C(c2ccc(F)cc2)C(CO)C1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C16H22FNO/c19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12;1-2-3-9-18-10-8-16(14(11-18)12-19)13-4-6-15(17)7-5-13/h1-10,13-14,19-20H;4-8,14,19H,2-3,9-12H2,1H3
InChIKeyZHUIBWQECYOFND-UHFFFAOYSA-N
XLogP3.41
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.66
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate
CID 88610022
(1-methyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol
CID 3021101
2,3-dihydroxybutanedioic acid;hexyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 46905390
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
benzenecarboperoxoic acid;propane
CID 87106834
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
CID 175757584
1-hydroxydecyl benzoate
CID 54112556
2,3-dihydroxypropanoyl benzoate
CID 87057662
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
benzoyl 5-(3-hydroxyoct-1-enyl)-3-methyl-2-oxoimidazolidine-1-carboxylate
CID 54179656

Frequently Asked Questions

What is the IUPAC name of [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate?
The IUPAC name of [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate (CID 88610021) is [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate?
The canonical SMILES for [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate is CCCCN1CC=C(c2ccc(F)cc2)C(CO)C1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate?
The InChIKey is ZHUIBWQECYOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C16H22FNO/c19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12;1-2-3-9-18-10-8-16(14(11-18)12-19)13-4-6-15(17)7-5-13/h1-10,13-14,19-20H;4-8,14,19H,2-3,9-12H2,1H3.
What are the key properties of [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate?
[1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate has a molecular weight of 621.66 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 88610021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).