3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid

C17H16O3 — CID 76908599

IUPAC3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccccc1OCc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H16O3/c1-13-6-2-5-9-16(13)20-12-15-8-4-3-7-14(15)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeySYTQJIQFMOJKEI-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.67
Rot. Bonds5

About 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid

3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908599) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID76908599
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCc1ccccc1OCc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H16O3/c1-13-6-2-5-9-16(13)20-12-15-8-4-3-7-14(15)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeySYTQJIQFMOJKEI-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77003425
3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908529
(E)-4-[2-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 82184699
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(Z)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
CID 177394231
1-methyl-2-[[2-(phenoxymethyl)phenyl]methoxy]benzene
CID 151703929
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
3-[(2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63073600

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid (CID 76908599) is 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid is Cc1ccccc1OCc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is SYTQJIQFMOJKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13-6-2-5-9-16(13)20-12-15-8-4-3-7-14(15)10-11-17(18)19/h2-11H,12H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).