3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid

C17H16O4 — CID 54476802

IUPAC3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C17H16O4/c1-20-12-15(17(18)19)14-9-5-6-10-16(14)21-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19)
InChIKeyXMDUTIQOIKNSAQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.34
Rot. Bonds6

About 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid

3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 54476802) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID54476802
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C17H16O4/c1-20-12-15(17(18)19)14-9-5-6-10-16(14)21-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19)
InChIKeyXMDUTIQOIKNSAQ-UHFFFAOYSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
2-phenylmethoxybenzoyl chloride
CID 10999355
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
3-methoxy-2-[2-[[2-methyl-4-(nitrosomethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 123514267
(E)-N-(2-iodophenyl)-2-(2-phenylmethoxyphenyl)but-2-enamide
CID 11990869
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid (CID 54476802) is 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid is COC=C(C(=O)O)c1ccccc1OCc1ccccc1.
What is the InChIKey of 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is XMDUTIQOIKNSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-12-15(17(18)19)14-9-5-6-10-16(14)21-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19).
What are the key properties of 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid?
3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(2-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54476802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).