methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate

C14H16O4 — CID 70290887

IUPACmethyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1C=CCO
InChIInChI=1S/C14H16O4/c1-17-10-13(14(16)18-2)12-8-4-3-6-11(12)7-5-9-15/h3-8,10,15H,9H2,1-2H3/b7-5?,13-10+
InChIKeyIVMHNBQDDCQRTQ-FIVSRANKSA-N
MW248.28 g/mol
LogP1.85
Rot. Bonds5

About methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate (PubChem CID 70290887) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
PubChem CID70290887
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1C=CCO
InChIInChI=1S/C14H16O4/c1-17-10-13(14(16)18-2)12-8-4-3-6-11(12)7-5-9-15/h3-8,10,15H,9H2,1-2H3/b7-5?,13-10+
InChIKeyIVMHNBQDDCQRTQ-FIVSRANKSA-N
XLogP1.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
methyl 3-methoxy-2-[2-[2-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]phenyl]prop-2-enoate
CID 54360973
methyl 3-methoxy-2-[2-(2-phenylethynyl)phenyl]prop-2-enoate
CID 73186808
methyl (E)-3-methoxy-2-[2-[(E)-(2-phenylmethoxyacetyl)oxyiminomethyl]phenyl]prop-2-enoate
CID 18391204
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108
methyl 2-[2-[4-(4-chlorophenyl)but-3-en-2-yliminomethyl]phenyl]-3-methoxyprop-2-enoate
CID 141295485
methyl 2-dibenzo-p-dioxin-1-yl-3-methoxyprop-2-enoate
CID 54436525

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate (CID 70290887) is methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1C=CCO.
What is the InChIKey of methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate?
The InChIKey is IVMHNBQDDCQRTQ-FIVSRANKSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-10-13(14(16)18-2)12-8-4-3-6-11(12)7-5-9-15/h3-8,10,15H,9H2,1-2H3/b7-5?,13-10+.
What are the key properties of methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 70290887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).