methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate

C12H11ClO4 — CID 19693335

IUPACmethyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
SMILESC#CCOc1c(OC)cc(Cl)cc1C(=O)OC
InChIInChI=1S/C12H11ClO4/c1-4-5-17-11-9(12(14)16-3)6-8(13)7-10(11)15-2/h1,6-7H,5H2,2-3H3
InChIKeyMGEBVSCGAYNACB-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.15
Rot. Bonds4

About methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate

methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate (PubChem CID 19693335) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
PubChem CID19693335
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Namemethyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
SMILESC#CCOc1c(OC)cc(Cl)cc1C(=O)OC
InChIInChI=1S/C12H11ClO4/c1-4-5-17-11-9(12(14)16-3)6-8(13)7-10(11)15-2/h1,6-7H,5H2,2-3H3
InChIKeyMGEBVSCGAYNACB-UHFFFAOYSA-N
XLogP2.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
methyl 3-acetamido-5-chloro-2-prop-2-ynoxybenzoate
CID 122455178
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
methyl 2-acetyl-5-chloro-3-methoxybenzoate
CID 169313792
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
methyl 5-chloro-2-(cyanomethoxy)-3-formylbenzoate
CID 118482243
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 5-chloro-2-chlorosulfinyl-3-methoxybenzoate
CID 167519221
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
CID 89081793

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate?
The IUPAC name of methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate (CID 19693335) is methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate is C#CCOc1c(OC)cc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate?
The InChIKey is MGEBVSCGAYNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-4-5-17-11-9(12(14)16-3)6-8(13)7-10(11)15-2/h1,6-7H,5H2,2-3H3.
What are the key properties of methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate?
methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate has a molecular weight of 254.67 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate is sourced from PubChem (CID 19693335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).