methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate

C23H19ClO4 — CID 122364093

IUPACmethyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(CCl)cc(-c2ccccc2C(=O)OC)c1
InChIInChI=1S/C23H19ClO4/c1-27-22(25)20-9-5-3-7-18(20)16-11-15(14-24)12-17(13-16)19-8-4-6-10-21(19)23(26)28-2/h3-13H,14H2,1-2H3
InChIKeyQMBUWIAMACODGA-UHFFFAOYSA-N
MW394.85 g/mol
LogP5.33
Rot. Bonds5

About methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate

methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate (PubChem CID 122364093) has the molecular formula C23H19ClO4 and a molecular weight of 394.85 g/mol. Its IUPAC name is methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
PubChem CID122364093
Molecular FormulaC23H19ClO4
Molecular Weight394.85 g/mol
Exact Mass394.10
IUPAC Namemethyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(CCl)cc(-c2ccccc2C(=O)OC)c1
InChIInChI=1S/C23H19ClO4/c1-27-22(25)20-9-5-3-7-18(20)16-11-15(14-24)12-17(13-16)19-8-4-6-10-21(19)23(26)28-2/h3-13H,14H2,1-2H3
InChIKeyQMBUWIAMACODGA-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.85
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl 2-(1-benzyl-2-fluoro-6-oxo-4-pyridinyl)benzoate
CID 169227202
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[4-(phenylsulfanylmethyl)phenyl]benzoate
CID 141275398
methyl 2-(3-fluoro-4-methylphenyl)benzoate
CID 15129923
methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate
CID 168958454
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
CID 98076714
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate?
The IUPAC name of methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate (CID 122364093) is methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate is COC(=O)c1ccccc1-c1cc(CCl)cc(-c2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate?
The InChIKey is QMBUWIAMACODGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO4/c1-27-22(25)20-9-5-3-7-18(20)16-11-15(14-24)12-17(13-16)19-8-4-6-10-21(19)23(26)28-2/h3-13H,14H2,1-2H3.
What are the key properties of methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate?
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate has a molecular weight of 394.85 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate is sourced from PubChem (CID 122364093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).