methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate

C12H12O5 — CID 54117428

IUPACmethoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)OC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C12H12O5/c1-15-10-6-3-9(4-7-10)5-8-11(13)17-12(14)16-2/h3-8H,1-2H3
InChIKeyNLHQECPGQXHDAJ-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.02
Rot. Bonds3

About methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate

methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 54117428) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID54117428
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namemethoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)OC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C12H12O5/c1-15-10-6-3-9(4-7-10)5-8-11(13)17-12(14)16-2/h3-8H,1-2H3
InChIKeyNLHQECPGQXHDAJ-UHFFFAOYSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate (CID 54117428) is methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate is COC(=O)OC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is NLHQECPGQXHDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-15-10-6-3-9(4-7-10)5-8-11(13)17-12(14)16-2/h3-8H,1-2H3.
What are the key properties of methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate?
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 236.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 54117428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).