CID 140701246

C26H28BClNO3 — CID 140701246

IUPAC—
SMILESO=C1CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)[B]CC(c2ccccc2)C1
InChIInChI=1S/C26H28BClNO3/c28-23-13-11-19(12-14-23)18-29-25(31)16-21-9-5-2-6-10-24(30)15-22(17-27-26(21)32)20-7-3-1-4-8-20/h1-5,7-8,11-14,21-22H,6,9-10,15-18H2,(H,29,31)/b5-2+/t21-,22?/m0/s1
InChIKeyRWTHFJWGIZHNEY-RZHVXLNNSA-N
MW448.78 g/mol
LogP5.09
Rot. Bonds5

About CID 140701246

CID 140701246 (PubChem CID 140701246) has the molecular formula C26H28BClNO3 and a molecular weight of 448.78 g/mol.

Molecular Properties

Compound NameCID 140701246
PubChem CID140701246
Molecular FormulaC26H28BClNO3
Molecular Weight448.78 g/mol
Exact Mass448.19
IUPAC Name—
SMILESO=C1CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)[B]CC(c2ccccc2)C1
InChIInChI=1S/C26H28BClNO3/c28-23-13-11-19(12-14-23)18-29-25(31)16-21-9-5-2-6-10-24(30)15-22(17-27-26(21)32)20-7-3-1-4-8-20/h1-5,7-8,11-14,21-22H,6,9-10,15-18H2,(H,29,31)/b5-2+/t21-,22?/m0/s1
InChIKeyRWTHFJWGIZHNEY-RZHVXLNNSA-N
XLogP5.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123672942
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S,8E)-3,4-dimethyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 70680396
N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123481114
N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
CID 140637169
N-[(4-chlorophenyl)methyl]-2-[(3R,11S)-3-(2-methoxyphenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
CID 123410739
N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123764328
2-[(3R,11S)-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 123904949
N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 118882088
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 70680406
N-[(4-chlorophenyl)methyl]-2-[(3S,11S,12S)-11-methyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 123965199
N-[(4-chlorophenyl)methyl]-2-(2,3-dihydro-1H-indol-3-yl)acetamide
CID 80571757
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 118882139

Frequently Asked Questions

What is the IUPAC name of CID 140701246?
The IUPAC name of CID 140701246 (CID 140701246) is not available.
What is the SMILES notation for CID 140701246?
The canonical SMILES for CID 140701246 is O=C1CC/C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)[B]CC(c2ccccc2)C1.
What is the InChIKey of CID 140701246?
The InChIKey is RWTHFJWGIZHNEY-RZHVXLNNSA-N. The full InChI is InChI=1S/C26H28BClNO3/c28-23-13-11-19(12-14-23)18-29-25(31)16-21-9-5-2-6-10-24(30)15-22(17-27-26(21)32)20-7-3-1-4-8-20/h1-5,7-8,11-14,21-22H,6,9-10,15-18H2,(H,29,31)/b5-2+/t21-,22?/m0/s1.
What are the key properties of CID 140701246?
CID 140701246 has a molecular weight of 448.78 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140701246 is sourced from PubChem (CID 140701246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).