ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate

C14H18O4 — CID 156726713

IUPACethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)cc1OC.CC
InChIInChI=1S/C12H12O4.C2H6/c1-4-7-16-10-6-5-9(12(13)15-3)8-11(10)14-2;1-2/h1,5-6,8H,7H2,2-3H3;1-2H3
InChIKeyCODXORHNWSXOBB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.52
Rot. Bonds4

About ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate

ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate (PubChem CID 156726713) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
PubChem CID156726713
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
SMILESC#CCOc1ccc(C(=O)OC)cc1OC.CC
InChIInChI=1S/C12H12O4.C2H6/c1-4-7-16-10-6-5-9(12(13)15-3)8-11(10)14-2;1-2/h1,5-6,8H,7H2,2-3H3;1-2H3
InChIKeyCODXORHNWSXOBB-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide
CID 59301808
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
[3-methoxy-4-(4-prop-2-ynoxybenzoyl)oxyphenyl] 4-prop-2-ynoxybenzoate
CID 100952941
2-(3,4-dimethoxyphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412065
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
methyl 3-[(4-chlorophenyl)sulfanylmethyl]-4-prop-2-ynoxybenzoate
CID 23988373
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate?
The IUPAC name of ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate (CID 156726713) is ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate.
What is the SMILES notation for ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate?
The canonical SMILES for ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate is C#CCOc1ccc(C(=O)OC)cc1OC.CC.
What is the InChIKey of ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate?
The InChIKey is CODXORHNWSXOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4.C2H6/c1-4-7-16-10-6-5-9(12(13)15-3)8-11(10)14-2;1-2/h1,5-6,8H,7H2,2-3H3;1-2H3.
What are the key properties of ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate?
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate has a molecular weight of 250.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate is sourced from PubChem (CID 156726713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).