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

C17H16O3 — CID 76908529

IUPAC3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(OCc2ccccc2C=CC(=O)O)c1
InChIInChI=1S/C17H16O3/c1-13-5-4-8-16(11-13)20-12-15-7-3-2-6-14(15)9-10-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyTWHBOLLFCQUEQR-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.67
Rot. Bonds5

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

3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 76908529) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID76908529
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(OCc2ccccc2C=CC(=O)O)c1
InChIInChI=1S/C17H16O3/c1-13-5-4-8-16(11-13)20-12-15-7-3-2-6-14(15)9-10-17(18)19/h2-11H,12H2,1H3,(H,18,19)
InChIKeyTWHBOLLFCQUEQR-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-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
1-ethyl-2-[(3-methylphenoxy)methyl]benzene
CID 70995774
1-methyl-2-[(3-methylphenoxy)methyl]benzene
CID 60627935
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77003425
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-hydroxy-4-[(3-methylphenoxy)methyl]benzoic acid
CID 117219662
(E)-3-[3-[(5-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 105372222
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid (CID 76908529) is 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid is Cc1cccc(OCc2ccccc2C=CC(=O)O)c1.
What is the InChIKey of 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is TWHBOLLFCQUEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13-5-4-8-16(11-13)20-12-15-7-3-2-6-14(15)9-10-17(18)19/h2-11H,12H2,1H3,(H,18,19).
What are the key properties of 3-[2-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid?
3-[2-[(3-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-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).