methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate

C12H15ClO6 — CID 57440512

IUPACmethyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
SMILESCOCOc1cc(OCOC)c(C(=O)OC)cc1Cl
InChIInChI=1S/C12H15ClO6/c1-15-6-18-10-5-11(19-7-16-2)9(13)4-8(10)12(14)17-3/h4-5H,6-7H2,1-3H3
InChIKeyKEMSYKOMNRTYGO-UHFFFAOYSA-N
MW290.70 g/mol
LogP2.09
Rot. Bonds7

About methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate

methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate (PubChem CID 57440512) has the molecular formula C12H15ClO6 and a molecular weight of 290.70 g/mol. Its IUPAC name is methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
PubChem CID57440512
Molecular FormulaC12H15ClO6
Molecular Weight290.70 g/mol
Exact Mass290.06
IUPAC Namemethyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
SMILESCOCOc1cc(OCOC)c(C(=O)OC)cc1Cl
InChIInChI=1S/C12H15ClO6/c1-15-6-18-10-5-11(19-7-16-2)9(13)4-8(10)12(14)17-3/h4-5H,6-7H2,1-3H3
InChIKeyKEMSYKOMNRTYGO-UHFFFAOYSA-N
XLogP2.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.70
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethane;methyl 5-(2-bromoacetyl)-2-(methoxymethoxy)-4-methylbenzoate
CID 144541857
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
methyl 2-chloro-6-(methoxymethoxy)benzoate
CID 139356689
methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
CID 14883224
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
methyl 5-ethyl-2-fluoro-4-(methoxymethoxy)benzoate
CID 67979097
methyl 2-fluoro-5-iodo-4-(methoxymethoxy)benzoate
CID 141498075
methyl 2-(methoxymethoxy)-4,6-dimethylbenzoate
CID 59467026
2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 44627150
1-[5-iodo-2,4-bis(methoxymethoxy)phenyl]ethanone
CID 102126873

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate?
The IUPAC name of methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate (CID 57440512) is methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate.
What is the SMILES notation for methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate?
The canonical SMILES for methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate is COCOc1cc(OCOC)c(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate?
The InChIKey is KEMSYKOMNRTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO6/c1-15-6-18-10-5-11(19-7-16-2)9(13)4-8(10)12(14)17-3/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate?
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate has a molecular weight of 290.70 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate is sourced from PubChem (CID 57440512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).