CID 163262844

C25H28BF2O4 — CID 163262844

IUPAC—
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C25H28BF2O4/c1-24(2,30)25(3,4)32-26-22-18-11-9-16(23(29)31-5)13-15(18)7-6-8-20(22)19-12-10-17(27)14-21(19)28/h9-14,30H,6-8H2,1-5H3
InChIKeyQDBONMLYCBADNX-UHFFFAOYSA-N
MW441.30 g/mol
LogP5.14
Rot. Bonds6

About CID 163262844

CID 163262844 (PubChem CID 163262844) has the molecular formula C25H28BF2O4 and a molecular weight of 441.30 g/mol.

Molecular Properties

Compound NameCID 163262844
PubChem CID163262844
Molecular FormulaC25H28BF2O4
Molecular Weight441.30 g/mol
Exact Mass441.20
IUPAC Name—
SMILESCOC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C25H28BF2O4/c1-24(2,30)25(3,4)32-26-22-18-11-9-16(23(29)31-5)13-15(18)7-6-8-20(22)19-12-10-17(27)14-21(19)28/h9-14,30H,6-8H2,1-5H3
InChIKeyQDBONMLYCBADNX-UHFFFAOYSA-N
XLogP5.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.30
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262347
methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
CID 163262627
methyl 3-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1H-quinoline-6-carboxylate
CID 141340602
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
CID 170307924
CID 170307924
methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 177232721
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
CID 159060506
methyl 4-(2,4-difluorophenyl)-3-methylquinoline-6-carboxylate
CID 67961008

Frequently Asked Questions

What is the IUPAC name of CID 163262844?
The IUPAC name of CID 163262844 (CID 163262844) is not available.
What is the SMILES notation for CID 163262844?
The canonical SMILES for CID 163262844 is COC(=O)c1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 163262844?
The InChIKey is QDBONMLYCBADNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BF2O4/c1-24(2,30)25(3,4)32-26-22-18-11-9-16(23(29)31-5)13-15(18)7-6-8-20(22)19-12-10-17(27)14-21(19)28/h9-14,30H,6-8H2,1-5H3.
What are the key properties of CID 163262844?
CID 163262844 has a molecular weight of 441.30 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163262844 is sourced from PubChem (CID 163262844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).