methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate

C15H13Cl2NO3 — CID 43380152

IUPACmethyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H13Cl2NO3/c1-20-15(19)10-3-5-13(18)14(7-10)21-8-9-2-4-11(16)12(17)6-9/h2-7H,8,18H2,1H3
InChIKeyDLCNIVXTHPCWOU-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.94
Rot. Bonds4

About methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate

methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate (PubChem CID 43380152) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
PubChem CID43380152
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Namemethyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H13Cl2NO3/c1-20-15(19)10-3-5-13(18)14(7-10)21-8-9-2-4-11(16)12(17)6-9/h2-7H,8,18H2,1H3
InChIKeyDLCNIVXTHPCWOU-UHFFFAOYSA-N
XLogP3.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
CID 107882843
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
methyl 4-amino-3-[(3-methylphenyl)methoxy]benzoate
CID 43380191
4-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzamide
CID 6458100
methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate
CID 91689328
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91683384
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
3-chloro-4-[(3,4-dichlorophenyl)methoxy]benzamide
CID 91683401
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate (CID 43380152) is methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate is COC(=O)c1ccc(N)c(OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate?
The InChIKey is DLCNIVXTHPCWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-20-15(19)10-3-5-13(18)14(7-10)21-8-9-2-4-11(16)12(17)6-9/h2-7H,8,18H2,1H3.
What are the key properties of methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate?
methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate has a molecular weight of 326.18 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(3,4-dichlorophenyl)methoxy]benzoate is sourced from PubChem (CID 43380152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).