methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate

C15H14ClNO4 — CID 107197740

IUPACmethyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccc(CO)cc1
InChIInChI=1S/C15H14ClNO4/c1-20-15(19)12-6-10(17)7-13(16)14(12)21-11-4-2-9(8-18)3-5-11/h2-7,18H,8,17H2,1H3
InChIKeyFLBRLOCVWUSNFQ-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.99
Rot. Bonds4

About methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate

methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate (PubChem CID 107197740) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
PubChem CID107197740
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Namemethyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccc(CO)cc1
InChIInChI=1S/C15H14ClNO4/c1-20-15(19)12-6-10(17)7-13(16)14(12)21-11-4-2-9(8-18)3-5-11/h2-7,18H,8,17H2,1H3
InChIKeyFLBRLOCVWUSNFQ-UHFFFAOYSA-N
XLogP2.99
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
methyl 5-amino-3-chloro-2-pyridin-3-yloxybenzoate
CID 107197176
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
methyl 5-amino-3-chloro-2-(1-propylpyrazol-4-yl)oxybenzoate
CID 107198187
5-amino-3-chloro-2-[3-(hydroxymethyl)phenoxy]benzamide
CID 107197786
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
CID 107198080
methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
CID 107197335
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate (CID 107197740) is methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate is COC(=O)c1cc(N)cc(Cl)c1Oc1ccc(CO)cc1.
What is the InChIKey of methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate?
The InChIKey is FLBRLOCVWUSNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-20-15(19)12-6-10(17)7-13(16)14(12)21-11-4-2-9(8-18)3-5-11/h2-7,18H,8,17H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate?
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate has a molecular weight of 307.73 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate is sourced from PubChem (CID 107197740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).