3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H11Cl2FO3 — CID 4687135

IUPAC3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H11Cl2FO3/c17-13-7-11(3-6-15(20)21)8-14(18)16(13)22-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21)
InChIKeyNKBYHMYKGIUBAZ-UHFFFAOYSA-N
MW341.17 g/mol
LogP4.81
Rot. Bonds5

About 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid

3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4687135) has the molecular formula C16H11Cl2FO3 and a molecular weight of 341.17 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID4687135
Molecular FormulaC16H11Cl2FO3
Molecular Weight341.17 g/mol
Exact Mass340.01
IUPAC Name3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H11Cl2FO3/c17-13-7-11(3-6-15(20)21)8-14(18)16(13)22-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21)
InChIKeyNKBYHMYKGIUBAZ-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 54.81
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

(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
(NZ)-N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 99968463
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methanol
CID 893259

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 4687135) is 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is NKBYHMYKGIUBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FO3/c17-13-7-11(3-6-15(20)21)8-14(18)16(13)22-9-10-1-4-12(19)5-2-10/h1-8H,9H2,(H,20,21).
What are the key properties of 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 341.17 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4687135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).