CID 174021956

C27H33BNO5 — CID 174021956

IUPAC—
SMILESCOc1ccc(COc2c(C(=O)N(C)C)cc([B]OC(C)(C)C(C)(C)O)c3ccccc23)cc1
InChIInChI=1S/C27H33BNO5/c1-26(2,31)27(3,4)34-28-23-16-22(25(30)29(5)6)24(21-11-9-8-10-20(21)23)33-17-18-12-14-19(32-7)15-13-18/h8-16,31H,17H2,1-7H3
InChIKeyFECZRGWVDYBTSW-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.94
Rot. Bonds9

About CID 174021956

CID 174021956 (PubChem CID 174021956) has the molecular formula C27H33BNO5 and a molecular weight of 462.38 g/mol.

Molecular Properties

Compound NameCID 174021956
PubChem CID174021956
Molecular FormulaC27H33BNO5
Molecular Weight462.38 g/mol
Exact Mass462.25
IUPAC Name—
SMILESCOc1ccc(COc2c(C(=O)N(C)C)cc([B]OC(C)(C)C(C)(C)O)c3ccccc23)cc1
InChIInChI=1S/C27H33BNO5/c1-26(2,31)27(3,4)34-28-23-16-22(25(30)29(5)6)24(21-11-9-8-10-20(21)23)33-17-18-12-14-19(32-7)15-13-18/h8-16,31H,17H2,1-7H3
InChIKeyFECZRGWVDYBTSW-UHFFFAOYSA-N
XLogP3.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[(2R)-3-amino-2-hydroxypropoxy]-4-[(4-methoxyphenyl)methoxy]-N,N-dimethylbenzamide
CID 69199785
N-[(4-methoxyphenyl)methyl]-2-(2-phenylmethoxyanilino)acetamide
CID 54827829
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
2-N,2-N-dimethyl-4-phenylmethoxybenzene-1,2-dicarboxamide
CID 69299072
1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid
CID 66713108
4-[(4-methoxyphenoxy)methyl]-N-methyl-N-phenylbenzamide
CID 122195803
8-[(3,5-dimethoxyphenyl)methoxy]-N,N-dimethylnaphthalene-1-carboxamide
CID 20651875
3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate
CID 101386892
1-[2-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylethanone
CID 91871428
CID 91345090
CID 91345090
3,5-dimethoxy-N-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-N-prop-2-enylbenzamide
CID 55917567

Frequently Asked Questions

What is the IUPAC name of CID 174021956?
The IUPAC name of CID 174021956 (CID 174021956) is not available.
What is the SMILES notation for CID 174021956?
The canonical SMILES for CID 174021956 is COc1ccc(COc2c(C(=O)N(C)C)cc([B]OC(C)(C)C(C)(C)O)c3ccccc23)cc1.
What is the InChIKey of CID 174021956?
The InChIKey is FECZRGWVDYBTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BNO5/c1-26(2,31)27(3,4)34-28-23-16-22(25(30)29(5)6)24(21-11-9-8-10-20(21)23)33-17-18-12-14-19(32-7)15-13-18/h8-16,31H,17H2,1-7H3.
What are the key properties of CID 174021956?
CID 174021956 has a molecular weight of 462.38 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174021956 is sourced from PubChem (CID 174021956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).