3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid

C17H13Cl3O4 — CID 20988174

IUPAC3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C17H13Cl3O4/c1-23-15-8-10(3-7-16(21)22)2-6-14(15)24-9-11-12(18)4-5-13(19)17(11)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyIWFDOOUFERZICR-UHFFFAOYSA-N
MW387.65 g/mol
LogP5.33
Rot. Bonds6

About 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid

3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20988174) has the molecular formula C17H13Cl3O4 and a molecular weight of 387.65 g/mol. Its IUPAC name is 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID20988174
Molecular FormulaC17H13Cl3O4
Molecular Weight387.65 g/mol
Exact Mass385.99
IUPAC Name3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C17H13Cl3O4/c1-23-15-8-10(3-7-16(21)22)2-6-14(15)24-9-11-12(18)4-5-13(19)17(11)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyIWFDOOUFERZICR-UHFFFAOYSA-N
XLogP5.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
3-[5-chloro-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22681382
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 19191846
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 20988174) is 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1OCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is IWFDOOUFERZICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3O4/c1-23-15-8-10(3-7-16(21)22)2-6-14(15)24-9-11-12(18)4-5-13(19)17(11)20/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 387.65 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20988174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).