[3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid

C14H14BNO4 — CID 22346905

IUPAC[3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1C(=O)Nc1ccccc1
InChIInChI=1S/C14H14BNO4/c1-20-13-9-10(15(18)19)7-8-12(13)14(17)16-11-5-3-2-4-6-11/h2-9,18-19H,1H3,(H,16,17)
InChIKeyDLZHIINXAQDHHN-UHFFFAOYSA-N
MW271.08 g/mol
LogP0.63
Rot. Bonds4

About [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid

[3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid (PubChem CID 22346905) has the molecular formula C14H14BNO4 and a molecular weight of 271.08 g/mol. Its IUPAC name is [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid
PubChem CID22346905
Molecular FormulaC14H14BNO4
Molecular Weight271.08 g/mol
Exact Mass271.10
IUPAC Name[3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1C(=O)Nc1ccccc1
InChIInChI=1S/C14H14BNO4/c1-20-13-9-10(15(18)19)7-8-12(13)14(17)16-11-5-3-2-4-6-11/h2-9,18-19H,1H3,(H,16,17)
InChIKeyDLZHIINXAQDHHN-UHFFFAOYSA-N
XLogP0.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-methyl-4-(phenylcarbamoylamino)benzamide
CID 58730700
2-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 7741659
[2,5-bis(phenylcarbamoyl)phenyl]boronic acid
CID 68783755
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
4-amino-2-chloro-5-methoxy-N-phenylbenzamide
CID 66664690
4-chloro-N-(4-iodophenyl)-2-methoxybenzamide
CID 47421842
N-(3-benzamidophenyl)-2,4,5-trimethoxybenzamide
CID 55797225
6-methoxy-7-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 23118707
[3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid
CID 123598238
4-[(2-chloroacetyl)amino]-2,5-dimethoxy-N-phenylbenzamide
CID 18804059
4-methoxy-N,2-diphenylbenzamide
CID 156739257
4-methoxy-2-methyl-N-phenyl-5-propan-2-ylbenzamide
CID 83407606

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid (CID 22346905) is [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid is COc1cc(B(O)O)ccc1C(=O)Nc1ccccc1.
What is the InChIKey of [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid?
The InChIKey is DLZHIINXAQDHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO4/c1-20-13-9-10(15(18)19)7-8-12(13)14(17)16-11-5-3-2-4-6-11/h2-9,18-19H,1H3,(H,16,17).
What are the key properties of [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid?
[3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid has a molecular weight of 271.08 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(phenylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 22346905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).