3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H10Cl4O3 — CID 22681382

IUPAC3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H10Cl4O3/c17-10-2-5-14(9(7-10)1-6-15(21)22)23-8-11-12(18)3-4-13(19)16(11)20/h1-7H,8H2,(H,21,22)
InChIKeyLOXPXWLBRPWULS-UHFFFAOYSA-N
MW392.07 g/mol
LogP5.98
Rot. Bonds5

About 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid

3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 22681382) has the molecular formula C16H10Cl4O3 and a molecular weight of 392.07 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID22681382
Molecular FormulaC16H10Cl4O3
Molecular Weight392.07 g/mol
Exact Mass389.94
IUPAC Name3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H10Cl4O3/c17-10-2-5-14(9(7-10)1-6-15(21)22)23-8-11-12(18)3-4-13(19)16(11)20/h1-7H,8H2,(H,21,22)
InChIKeyLOXPXWLBRPWULS-UHFFFAOYSA-N
XLogP5.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.07
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988174
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769432
(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43324999
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
3-[5-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098685

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 22681382) is 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)ccc1OCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is LOXPXWLBRPWULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4O3/c17-10-2-5-14(9(7-10)1-6-15(21)22)23-8-11-12(18)3-4-13(19)16(11)20/h1-7H,8H2,(H,21,22).
What are the key properties of 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 392.07 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22681382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).