methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate

C16H16ClNO3 — CID 107272146

IUPACmethyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(OC)c2)cc1
InChIInChI=1S/C16H16ClNO3/c1-20-15-9-13(7-8-14(15)17)18-10-11-3-5-12(6-4-11)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyZZFOXBJGXKFIKK-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate

methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate (PubChem CID 107272146) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
PubChem CID107272146
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(OC)c2)cc1
InChIInChI=1S/C16H16ClNO3/c1-20-15-9-13(7-8-14(15)17)18-10-11-3-5-12(6-4-11)16(19)21-2/h3-9,18H,10H2,1-2H3
InChIKeyZZFOXBJGXKFIKK-UHFFFAOYSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chloro-3-methoxyanilino)methyl]phenyl]methanol
CID 107266036
methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
CID 103601527
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107621263
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate?
The IUPAC name of methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate (CID 107272146) is methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate is COC(=O)c1ccc(CNc2ccc(Cl)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate?
The InChIKey is ZZFOXBJGXKFIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-20-15-9-13(7-8-14(15)17)18-10-11-3-5-12(6-4-11)16(19)21-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate?
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate has a molecular weight of 305.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate is sourced from PubChem (CID 107272146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).