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

C18H15Cl3O4 — CID 171146613

IUPAC3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3O4/c1-2-24-16-8-11(3-6-17(22)23)7-15(21)18(16)25-10-12-4-5-13(19)9-14(12)20/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyGJCNBGWABRDSOC-UHFFFAOYSA-N
MW401.67 g/mol
LogP5.72
Rot. Bonds7

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

3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid (PubChem CID 171146613) has the molecular formula C18H15Cl3O4 and a molecular weight of 401.67 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
PubChem CID171146613
Molecular FormulaC18H15Cl3O4
Molecular Weight401.67 g/mol
Exact Mass400.00
IUPAC Name3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3O4/c1-2-24-16-8-11(3-6-17(22)23)7-15(21)18(16)25-10-12-4-5-13(19)9-14(12)20/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyGJCNBGWABRDSOC-UHFFFAOYSA-N
XLogP5.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.67
LogP ≤ 55.72
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

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 19618021
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 91689345
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730
(Z)-N-carbamoyl-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 126229506
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993958

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid (CID 171146613) is 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is GJCNBGWABRDSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3O4/c1-2-24-16-8-11(3-6-17(22)23)7-15(21)18(16)25-10-12-4-5-13(19)9-14(12)20/h3-9H,2,10H2,1H3,(H,22,23).
What are the key properties of 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid?
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 401.67 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 171146613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).