4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C24H31BClNO5 — CID 91553396

IUPAC4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cccc(OCCCO)c1CNC(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H31BClNO5/c1-16-8-6-9-21(30-13-7-12-28)18(16)15-27-22(29)17-10-11-20(26)19(14-17)25-31-23(2,3)24(4,5)32-25/h6,8-11,14,28H,7,12-13,15H2,1-5H3,(H,27,29)
InChIKeyYWMSPNIDDFSOLN-UHFFFAOYSA-N
MW459.78 g/mol
LogP3.64
Rot. Bonds8

About 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 91553396) has the molecular formula C24H31BClNO5 and a molecular weight of 459.78 g/mol. Its IUPAC name is 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID91553396
Molecular FormulaC24H31BClNO5
Molecular Weight459.78 g/mol
Exact Mass459.20
IUPAC Name4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCc1cccc(OCCCO)c1CNC(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H31BClNO5/c1-16-8-6-9-21(30-13-7-12-28)18(16)15-27-22(29)17-10-11-20(26)19(14-17)25-31-23(2,3)24(4,5)32-25/h6,8-11,14,28H,7,12-13,15H2,1-5H3,(H,27,29)
InChIKeyYWMSPNIDDFSOLN-UHFFFAOYSA-N
XLogP3.64
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-2-(4-hydroxybutoxy)-N-[(2-methoxy-6-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 90943890
3,4-dichloro-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100933
4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
CID 91390305
N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 46738029
N-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103528255
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 75487024
N-ethyl-3-propan-2-yloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138986042
N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
3-[3-[2-[[2-[3-(3-hydroxypropoxy)propoxy]-6-methylphenyl]methyl]-3-methylphenoxy]propoxy]propan-1-ol
CID 154291446
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
N-[(2-chloro-6-methoxyphenyl)methyl]-3-sulfanylbenzamide
CID 107037038
3,4-dichloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 91553396) is 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is Cc1cccc(OCCCO)c1CNC(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is YWMSPNIDDFSOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BClNO5/c1-16-8-6-9-21(30-13-7-12-28)18(16)15-27-22(29)17-10-11-20(26)19(14-17)25-31-23(2,3)24(4,5)32-25/h6,8-11,14,28H,7,12-13,15H2,1-5H3,(H,27,29).
What are the key properties of 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 459.78 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(3-hydroxypropoxy)-6-methylphenyl]methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 91553396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).