3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H11Cl3O3 — CID 20994416

IUPAC3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3O3/c17-12-4-5-15(10(7-12)2-6-16(20)21)22-9-11-1-3-13(18)8-14(11)19/h1-8H,9H2,(H,20,21)
InChIKeyGHVYWNHNSKEQMX-UHFFFAOYSA-N
MW357.62 g/mol
LogP5.32
Rot. Bonds5

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

3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20994416) has the molecular formula C16H11Cl3O3 and a molecular weight of 357.62 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID20994416
Molecular FormulaC16H11Cl3O3
Molecular Weight357.62 g/mol
Exact Mass355.98
IUPAC Name3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3O3/c17-12-4-5-15(10(7-12)2-6-16(20)21)22-9-11-1-3-13(18)8-14(11)19/h1-8H,9H2,(H,20,21)
InChIKeyGHVYWNHNSKEQMX-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.62
LogP ≤ 55.32
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-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769432
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993958
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
(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
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
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-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 20994416) is 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is GHVYWNHNSKEQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3O3/c17-12-4-5-15(10(7-12)2-6-16(20)21)22-9-11-1-3-13(18)8-14(11)19/h1-8H,9H2,(H,20,21).
What are the key properties of 3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 357.62 g/mol, XLogP of 5.32, 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-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20994416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).