3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

C17H14Cl2O4 — CID 20993958

IUPAC3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(C=CC(=O)O)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2O4/c1-22-15-4-2-3-11(6-8-16(20)21)17(15)23-10-12-5-7-13(18)9-14(12)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyXYICNHISPOCNGM-UHFFFAOYSA-N
MW353.20 g/mol
LogP4.68
Rot. Bonds6

About 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 20993958) has the molecular formula C17H14Cl2O4 and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID20993958
Molecular FormulaC17H14Cl2O4
Molecular Weight353.20 g/mol
Exact Mass352.03
IUPAC Name3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(C=CC(=O)O)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2O4/c1-22-15-4-2-3-11(6-8-16(20)21)17(15)23-10-12-5-7-13(18)9-14(12)19/h2-9H,10H2,1H3,(H,20,21)
InChIKeyXYICNHISPOCNGM-UHFFFAOYSA-N
XLogP4.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl)methyl (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845904
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
2-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592321
N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 98103649
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
N-[(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2719240
(E)-3-[2-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471807

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 20993958) is 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cccc(C=CC(=O)O)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is XYICNHISPOCNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O4/c1-22-15-4-2-3-11(6-8-16(20)21)17(15)23-10-12-5-7-13(18)9-14(12)19/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 353.20 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20993958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).