CID 159681351

C42H37B4NO5V — CID 159681351

IUPAC—
SMILESNC(=O)CCc1cc(-c2ccccc2)ccc1-c1cccc(O)c1.O=C(O)CCc1cc(-c2ccccc2)ccc1-c1cccc(O)c1.[B][B][B][B].[V]
InChIInChI=1S/C21H19NO2.C21H18O3.B4.V/c22-21(24)12-10-18-13-16(15-5-2-1-3-6-15)9-11-20(18)17-7-4-8-19(23)14-17;22-19-8-4-7-17(14-19)20-11-9-16(15-5-2-1-3-6-15)13-18(20)10-12-21(23)24;1-3-4-2;/h1-9,11,13-14,23H,10,12H2,(H2,22,24);1-9,11,13-14,22H,10,12H2,(H,23,24);;
InChIKeyHDCUVLDKBXYADK-UHFFFAOYSA-N
MW729.95 g/mol
LogP7.36
Rot. Bonds11

About CID 159681351

CID 159681351 (PubChem CID 159681351) has the molecular formula C42H37B4NO5V and a molecular weight of 729.95 g/mol.

Molecular Properties

Compound NameCID 159681351
PubChem CID159681351
Molecular FormulaC42H37B4NO5V
Molecular Weight729.95 g/mol
Exact Mass730.25
IUPAC Name—
SMILESNC(=O)CCc1cc(-c2ccccc2)ccc1-c1cccc(O)c1.O=C(O)CCc1cc(-c2ccccc2)ccc1-c1cccc(O)c1.[B][B][B][B].[V]
InChIInChI=1S/C21H19NO2.C21H18O3.B4.V/c22-21(24)12-10-18-13-16(15-5-2-1-3-6-15)9-11-20(18)17-7-4-8-19(23)14-17;22-19-8-4-7-17(14-19)20-11-9-16(15-5-2-1-3-6-15)13-18(20)10-12-21(23)24;1-3-4-2;/h1-9,11,13-14,23H,10,12H2,(H2,22,24);1-9,11,13-14,22H,10,12H2,(H,23,24);;
InChIKeyHDCUVLDKBXYADK-UHFFFAOYSA-N
XLogP7.36
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.95
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(furan-3-yl)-2-(3-hydroxyphenyl)phenyl]propanamide
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3-[2-(3-hydroxyphenyl)-5-(4-methylthiophen-3-yl)phenyl]propanamide
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3-[2-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]propanamide
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3-[2-(2-aminooxyethyl)-4-phenylphenyl]phenol
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3-[3-(3-amino-3-oxopropyl)-4-(3-hydroxyphenyl)phenyl]benzoic acid;3-[5-(4-aminophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[5-(4-fluorophenyl)-2-(3-hydroxyphenyl)phenyl]propanamide;3-[2-(3-hydroxyphenyl)-5-(3-methylphenyl)phenyl]propanamide
CID 159268536
3-[2-(2,4-difluoro-3-hydroxyphenyl)-5-phenylphenyl]propanamide
CID 122555577
3-[2-[3-[[hydroxy(methoxy)methyl]amino]phenyl]-5-phenylphenyl]propanamide
CID 139454444
3-[2-[3,5-bis(methanesulfonamido)phenyl]-5-phenylphenyl]propanamide
CID 122555523
3-[5-hydroxy-2-[3-(hydroxymethyl)-4-(3-methylphenyl)phenyl]phenyl]propanoic acid;methane
CID 162130396
3-[2-(2-oxo-3H-1,3-benzothiazol-5-yl)-5-phenylphenyl]propanamide
CID 122555560
3-(2-amino-4-phenylphenyl)propanoic acid
CID 67367473
3-[5-(4-fluorophenyl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide
CID 134208765

Frequently Asked Questions

What is the IUPAC name of CID 159681351?
The IUPAC name of CID 159681351 (CID 159681351) is not available.
What is the SMILES notation for CID 159681351?
The canonical SMILES for CID 159681351 is NC(=O)CCc1cc(-c2ccccc2)ccc1-c1cccc(O)c1.O=C(O)CCc1cc(-c2ccccc2)ccc1-c1cccc(O)c1.[B][B][B][B].[V].
What is the InChIKey of CID 159681351?
The InChIKey is HDCUVLDKBXYADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2.C21H18O3.B4.V/c22-21(24)12-10-18-13-16(15-5-2-1-3-6-15)9-11-20(18)17-7-4-8-19(23)14-17;22-19-8-4-7-17(14-19)20-11-9-16(15-5-2-1-3-6-15)13-18(20)10-12-21(23)24;1-3-4-2;/h1-9,11,13-14,23H,10,12H2,(H2,22,24);1-9,11,13-14,22H,10,12H2,(H,23,24);;.
What are the key properties of CID 159681351?
CID 159681351 has a molecular weight of 729.95 g/mol, XLogP of 7.36, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159681351 is sourced from PubChem (CID 159681351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).