methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate

C16H14ClNO3 — CID 43346811

IUPACmethyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C16H14ClNO3/c1-21-16(20)13-6-3-7-14(9-13)18-15(19)12-5-2-4-11(8-12)10-17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyXOQANUGZZVHGTH-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.46
Rot. Bonds4

About methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate

methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate (PubChem CID 43346811) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
PubChem CID43346811
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Namemethyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C16H14ClNO3/c1-21-16(20)13-6-3-7-14(9-13)18-15(19)12-5-2-4-11(8-12)10-17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyXOQANUGZZVHGTH-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
methyl 3-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052619
3-(chloromethyl)-N-(4-hydroxyphenyl)benzamide
CID 43477757
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129
N-(4-bromo-3,5-dimethylphenyl)-3-(chloromethyl)benzamide
CID 107573025
methyl 4-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17230817
3-(methoxymethyl)-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 17471157
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273
3-(chloromethyl)-N-(3,4-dicyanophenyl)benzamide
CID 107788654
N-(4-bromo-3-chlorophenyl)-3-(chloromethyl)benzamide
CID 107619419

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate (CID 43346811) is methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc(CCl)c2)c1.
What is the InChIKey of methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate?
The InChIKey is XOQANUGZZVHGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-21-16(20)13-6-3-7-14(9-13)18-15(19)12-5-2-4-11(8-12)10-17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate?
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate has a molecular weight of 303.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 43346811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).