3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H12Cl2O3 — CID 22686650

IUPAC3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2O3/c17-13-3-1-2-11(8-13)10-21-15-6-5-14(18)9-12(15)4-7-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyHNJAZUNMOYFMFG-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.67
Rot. Bonds5

About 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid

3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 22686650) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID22686650
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2O3/c17-13-3-1-2-11(8-13)10-21-15-6-5-14(18)9-12(15)4-7-16(19)20/h1-9H,10H2,(H,19,20)
InChIKeyHNJAZUNMOYFMFG-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.67
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-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
CID 22682126
(E)-3-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769761
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
(E)-3-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 16769432
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 22686650) is 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is HNJAZUNMOYFMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-13-3-1-2-11(8-13)10-21-15-6-5-14(18)9-12(15)4-7-16(19)20/h1-9H,10H2,(H,19,20).
What are the key properties of 3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 323.18 g/mol, XLogP of 4.67, 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-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22686650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).