methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate

C12H11ClO4 — CID 71524370

IUPACmethyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate
SMILESCOCOc1ccc(Cl)cc1C#CC(=O)OC
InChIInChI=1S/C12H11ClO4/c1-15-8-17-11-5-4-10(13)7-9(11)3-6-12(14)16-2/h4-5,7H,8H2,1-2H3
InChIKeyDVZHFXYWMWSICE-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.85
Rot. Bonds3

About methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate

methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate (PubChem CID 71524370) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate
PubChem CID71524370
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Namemethyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate
SMILESCOCOc1ccc(Cl)cc1C#CC(=O)OC
InChIInChI=1S/C12H11ClO4/c1-15-8-17-11-5-4-10(13)7-9(11)3-6-12(14)16-2/h4-5,7H,8H2,1-2H3
InChIKeyDVZHFXYWMWSICE-UHFFFAOYSA-N
XLogP1.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
CID 103920576
methyl 3-[2-(methoxymethoxy)naphthalen-1-yl]prop-2-ynoate
CID 10869343
tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 102577827
1-[5-chloro-2-(methoxymethoxy)phenyl]-2,2,2-trifluoroethanone
CID 75529973
4-(methoxymethoxy)-3-(3-methyl(414C)but-3-en-1-ynyl)(14C)benzaldehyde
CID 11776104
methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate
CID 165458914
ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338
N-[[5-chloro-2-(methoxymethoxy)phenyl]methyl]cyclopropanamine
CID 65365706
(E)-3-(4-chlorophenyl)-3-[2-(methoxymethoxy)-5-methylphenyl]prop-2-enoic acid
CID 146175405
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
6-chloro-3-(methoxymethoxy)quinoline-4-carboxylic acid
CID 137443735
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate (CID 71524370) is methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate is COCOc1ccc(Cl)cc1C#CC(=O)OC.
What is the InChIKey of methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate?
The InChIKey is DVZHFXYWMWSICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-15-8-17-11-5-4-10(13)7-9(11)3-6-12(14)16-2/h4-5,7H,8H2,1-2H3.
What are the key properties of methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate?
methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate has a molecular weight of 254.67 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-2-(methoxymethoxy)phenyl]prop-2-ynoate is sourced from PubChem (CID 71524370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).