3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C19H19ClO4 — CID 22683970

IUPAC3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(OCCOc2cccc(C=CC(=O)O)c2)cc(C)c1Cl
InChIInChI=1S/C19H19ClO4/c1-13-10-17(11-14(2)19(13)20)24-9-8-23-16-5-3-4-15(12-16)6-7-18(21)22/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)
InChIKeyMMZQJQAPIAAUHH-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.51
Rot. Bonds7

About 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 22683970) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID22683970
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(OCCOc2cccc(C=CC(=O)O)c2)cc(C)c1Cl
InChIInChI=1S/C19H19ClO4/c1-13-10-17(11-14(2)19(13)20)24-9-8-23-16-5-3-4-15(12-16)6-7-18(21)22/h3-7,10-12H,8-9H2,1-2H3,(H,21,22)
InChIKeyMMZQJQAPIAAUHH-UHFFFAOYSA-N
XLogP4.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 77042119
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-[3-[(4-chloro-3-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76996015
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
CID 20990772

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 22683970) is 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is Cc1cc(OCCOc2cccc(C=CC(=O)O)c2)cc(C)c1Cl.
What is the InChIKey of 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is MMZQJQAPIAAUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-13-10-17(11-14(2)19(13)20)24-9-8-23-16-5-3-4-15(12-16)6-7-18(21)22/h3-7,10-12H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 346.81 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22683970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).