3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid

C16H12ClFO3 — CID 77010285

IUPAC3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFO3/c17-14-9-13(6-7-15(14)18)21-10-12-4-2-1-3-11(12)5-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyJIPSUIHTLLEPDP-UHFFFAOYSA-N
MW306.72 g/mol
LogP4.16
Rot. Bonds5

About 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid

3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid (PubChem CID 77010285) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
PubChem CID77010285
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFO3/c17-14-9-13(6-7-15(14)18)21-10-12-4-2-1-3-11(12)5-8-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyJIPSUIHTLLEPDP-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 54.16
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-[(3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908529
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
3-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77003425
3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988139
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
(E)-3-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoic acid
CID 114850433
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid (CID 77010285) is 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
The InChIKey is JIPSUIHTLLEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO3/c17-14-9-13(6-7-15(14)18)21-10-12-4-2-1-3-11(12)5-8-16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid?
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid has a molecular weight of 306.72 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77010285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).