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

C18H16Cl2O4 — CID 4220929

IUPAC3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2O4/c1-2-23-17-10-12(5-8-18(21)22)4-7-16(17)24-11-13-3-6-14(19)15(20)9-13/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyUJIKDKQBLDPGID-UHFFFAOYSA-N
MW367.23 g/mol
LogP5.07
Rot. Bonds7

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

3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 4220929) has the molecular formula C18H16Cl2O4 and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID4220929
Molecular FormulaC18H16Cl2O4
Molecular Weight367.23 g/mol
Exact Mass366.04
IUPAC Name3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2O4/c1-2-23-17-10-12(5-8-18(21)22)4-7-16(17)24-11-13-3-6-14(19)15(20)9-13/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyUJIKDKQBLDPGID-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.23
LogP ≤ 55.07
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

(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
[(E)-3-amino-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxoprop-1-en-2-yl] methanedithioate
CID 143517957

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (CID 4220929) is 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=CC(=O)O)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is UJIKDKQBLDPGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O4/c1-2-23-17-10-12(5-8-18(21)22)4-7-16(17)24-11-13-3-6-14(19)15(20)9-13/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 367.23 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4220929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).