methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate

C17H16O5 — CID 70383958

IUPACmethyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate
SMILESCOC(=O)C(Oc1cccc(CO)c1)=C(O)c1ccccc1
InChIInChI=1S/C17H16O5/c1-21-17(20)16(15(19)13-7-3-2-4-8-13)22-14-9-5-6-12(10-14)11-18/h2-10,18-19H,11H2,1H3
InChIKeyHFJHTAPGAFIQNO-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate

methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate (PubChem CID 70383958) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate
PubChem CID70383958
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namemethyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate
SMILESCOC(=O)C(Oc1cccc(CO)c1)=C(O)c1ccccc1
InChIInChI=1S/C17H16O5/c1-21-17(20)16(15(19)13-7-3-2-4-8-13)22-14-9-5-6-12(10-14)11-18/h2-10,18-19H,11H2,1H3
InChIKeyHFJHTAPGAFIQNO-UHFFFAOYSA-N
XLogP2.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 130675925
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[3-(2-methoxyphenoxy)phenyl]methanol
CID 69315022
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681
methyl acetate;phenylmethanol
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N-benzyl-2-[3-(hydroxymethyl)phenoxy]propanamide
CID 109388625
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
3,5-difluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 63183962
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
2-[3-(hydroxymethyl)anilino]-1-(4-phenoxyphenyl)ethanone
CID 67203134

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate?
The IUPAC name of methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate (CID 70383958) is methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate is COC(=O)C(Oc1cccc(CO)c1)=C(O)c1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate?
The InChIKey is HFJHTAPGAFIQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-21-17(20)16(15(19)13-7-3-2-4-8-13)22-14-9-5-6-12(10-14)11-18/h2-10,18-19H,11H2,1H3.
What are the key properties of methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate?
methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[3-(hydroxymethyl)phenoxy]-3-phenylprop-2-enoate is sourced from PubChem (CID 70383958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).