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

C34H37NO9 — CID 88610022

IUPAC(1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate
SMILESCCCCN1CC=C(c2ccccc2)C(CO)C1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C16H23NO/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;1-2-3-10-17-11-9-16(15(12-17)13-18)14-7-5-4-6-8-14/h1-10,13-14,19-20H;4-9,15,18H,2-3,10-13H2,1H3
InChIKeyPVPBYSMEFXLHEV-UHFFFAOYSA-N
MW603.67 g/mol
LogP3.27
Rot. Bonds10

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

(1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate (PubChem CID 88610022) has the molecular formula C34H37NO9 and a molecular weight of 603.67 g/mol. Its IUPAC name is (1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name(1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate
PubChem CID88610022
Molecular FormulaC34H37NO9
Molecular Weight603.67 g/mol
Exact Mass603.25
IUPAC Name(1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate
SMILESCCCCN1CC=C(c2ccccc2)C(CO)C1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C16H23NO/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;1-2-3-10-17-11-9-16(15(12-17)13-18)14-7-5-4-6-8-14/h1-10,13-14,19-20H;4-9,15,18H,2-3,10-13H2,1H3
InChIKeyPVPBYSMEFXLHEV-UHFFFAOYSA-N
XLogP3.27
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 53.27
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-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]methanol;dibenzoyl 2,3-dihydroxybutanedioate
CID 88610021
(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
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
1,1'-biphenyl;butyl benzoate
CID 67401065
cyclopentyl (3S)-1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 97302045
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
CID 175757584
1-hydroxydecyl benzoate
CID 54112556
2,3-dihydroxypropanoyl benzoate
CID 87057662
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-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate?
The IUPAC name of (1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate (CID 88610022) is (1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for (1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate?
The canonical SMILES for (1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate is CCCCN1CC=C(c2ccccc2)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-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate?
The InChIKey is PVPBYSMEFXLHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C16H23NO/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;1-2-3-10-17-11-9-16(15(12-17)13-18)14-7-5-4-6-8-14/h1-10,13-14,19-20H;4-9,15,18H,2-3,10-13H2,1H3.
What are the key properties of (1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate?
(1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate has a molecular weight of 603.67 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-phenyl-3,6-dihydro-2H-pyridin-3-yl)methanol;dibenzoyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 88610022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).