CID 157182949

C46H63B3ClF3O14 — CID 157182949

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.COCc1ccc(C(=O)Cl)c(F)c1.COCc1ccc(C(=O)O)c(F)c1B1OC(C)(C)C(C)(C)O1.COCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H20BFO5.C10H11FO3.C9H8ClFO2.2C6H12BO2/c1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)17)13(18)19;1-13-6-7-3-4-8(9(11)5-7)10(12)14-2;1-13-5-6-2-3-7(9(10)12)8(11)4-6;2*1-5(2)6(3,4)9-7-8-5/h6-7H,8H2,1-5H3,(H,18,19);3-5H,6H2,1-2H3;2-4H,5H2,1H3;2*1-4H3
InChIKeyBNKXYZFPQIMPAZ-UHFFFAOYSA-N
MW964.88 g/mol
LogP8.33
Rot. Bonds10

About CID 157182949

CID 157182949 (PubChem CID 157182949) has the molecular formula C46H63B3ClF3O14 and a molecular weight of 964.88 g/mol.

Molecular Properties

Compound NameCID 157182949
PubChem CID157182949
Molecular FormulaC46H63B3ClF3O14
Molecular Weight964.88 g/mol
Exact Mass964.41
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.COCc1ccc(C(=O)Cl)c(F)c1.COCc1ccc(C(=O)O)c(F)c1B1OC(C)(C)C(C)(C)O1.COCc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C15H20BFO5.C10H11FO3.C9H8ClFO2.2C6H12BO2/c1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)17)13(18)19;1-13-6-7-3-4-8(9(11)5-7)10(12)14-2;1-13-5-6-2-3-7(9(10)12)8(11)4-6;2*1-5(2)6(3,4)9-7-8-5/h6-7H,8H2,1-5H3,(H,18,19);3-5H,6H2,1-2H3;2-4H,5H2,1H3;2*1-4H3
InChIKeyBNKXYZFPQIMPAZ-UHFFFAOYSA-N
XLogP8.33
TPSA163.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.88
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 90408802
2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 140653672
methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
CID 171373886
N-tert-butyl-3,5-dimethylbenzohydrazide;[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl chloride
CID 161230403
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 2-fluoro-4-(2-methylpropoxymethyl)benzoate
CID 106698296
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
CID 106699900
methyl 2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoate
CID 106698538
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 4-(butan-2-yloxymethyl)-2-fluorobenzoate
CID 106698392

Frequently Asked Questions

What is the IUPAC name of CID 157182949?
The IUPAC name of CID 157182949 (CID 157182949) is not available.
What is the SMILES notation for CID 157182949?
The canonical SMILES for CID 157182949 is CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.COCc1ccc(C(=O)Cl)c(F)c1.COCc1ccc(C(=O)O)c(F)c1B1OC(C)(C)C(C)(C)O1.COCc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of CID 157182949?
The InChIKey is BNKXYZFPQIMPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFO5.C10H11FO3.C9H8ClFO2.2C6H12BO2/c1-14(2)15(3,4)22-16(21-14)11-9(8-20-5)6-7-10(12(11)17)13(18)19;1-13-6-7-3-4-8(9(11)5-7)10(12)14-2;1-13-5-6-2-3-7(9(10)12)8(11)4-6;2*1-5(2)6(3,4)9-7-8-5/h6-7H,8H2,1-5H3,(H,18,19);3-5H,6H2,1-2H3;2-4H,5H2,1H3;2*1-4H3.
What are the key properties of CID 157182949?
CID 157182949 has a molecular weight of 964.88 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157182949 is sourced from PubChem (CID 157182949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).