4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C23H31BClNO5 — CID 140765718

IUPAC4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCOc1ccc(Cl)cc1CCCCOc1cc(=O)n(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H31BClNO5/c1-22(2)23(3,4)31-24(30-22)18-15-26(5)21(27)14-20(18)29-12-8-7-9-16-13-17(25)10-11-19(16)28-6/h10-11,13-15H,7-9,12H2,1-6H3
InChIKeyFVEPYDXEMUDLBV-UHFFFAOYSA-N
MW447.77 g/mol
LogP3.75
Rot. Bonds8

About 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 140765718) has the molecular formula C23H31BClNO5 and a molecular weight of 447.77 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID140765718
Molecular FormulaC23H31BClNO5
Molecular Weight447.77 g/mol
Exact Mass447.20
IUPAC Name4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCOc1ccc(Cl)cc1CCCCOc1cc(=O)n(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H31BClNO5/c1-22(2)23(3,4)31-24(30-22)18-15-26(5)21(27)14-20(18)29-12-8-7-9-16-13-17(25)10-11-19(16)28-6/h10-11,13-15H,7-9,12H2,1-6H3
InChIKeyFVEPYDXEMUDLBV-UHFFFAOYSA-N
XLogP3.75
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 138958564
5-methoxy-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 86703229
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748743
6-(5-chloro-2-methoxyphenyl)-N-ethylhexan-1-amine
CID 104544671
1-[3-(5-chloro-2-methoxyphenyl)propyl]cyclopropan-1-amine
CID 83912543
2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69080329
2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate
CID 118084157
2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one
CID 153465251
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
[4-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174780510

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 140765718) is 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is COc1ccc(Cl)cc1CCCCOc1cc(=O)n(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is FVEPYDXEMUDLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BClNO5/c1-22(2)23(3,4)31-24(30-22)18-15-26(5)21(27)14-20(18)29-12-8-7-9-16-13-17(25)10-11-19(16)28-6/h10-11,13-15H,7-9,12H2,1-6H3.
What are the key properties of 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 447.77 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methoxyphenyl)butoxy]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 140765718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).