methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate

C17H17ClO4 — CID 57398316

IUPACmethyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C17H17ClO4/c1-11-8-14(5-6-15(11)18)22-10-13-9-12(17(19)21-3)4-7-16(13)20-2/h4-9H,10H2,1-3H3
InChIKeySBHMGEHKSWBSRF-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.02
Rot. Bonds5

About methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate

methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate (PubChem CID 57398316) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate
PubChem CID57398316
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Namemethyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C17H17ClO4/c1-11-8-14(5-6-15(11)18)22-10-13-9-12(17(19)21-3)4-7-16(13)20-2/h4-9H,10H2,1-3H3
InChIKeySBHMGEHKSWBSRF-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate (CID 57398316) is methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate?
The InChIKey is SBHMGEHKSWBSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-11-8-14(5-6-15(11)18)22-10-13-9-12(17(19)21-3)4-7-16(13)20-2/h4-9H,10H2,1-3H3.
What are the key properties of methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate?
methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate has a molecular weight of 320.77 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxybenzoate is sourced from PubChem (CID 57398316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).