3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid

C17H15ClO4 — CID 20994228

IUPAC3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO4/c18-14-6-8-15(9-7-14)21-11-12-22-16-4-2-1-3-13(16)5-10-17(19)20/h1-10H,11-12H2,(H,19,20)
InChIKeyZZHJCGXVRTXHAE-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.90
Rot. Bonds7

About 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid

3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20994228) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20994228
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO4/c18-14-6-8-15(9-7-14)21-11-12-22-16-4-2-1-3-13(16)5-10-17(19)20/h1-10H,11-12H2,(H,19,20)
InChIKeyZZHJCGXVRTXHAE-UHFFFAOYSA-N
XLogP3.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.90
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-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993022
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
2-phenoxyethyl 3-(2-chlorophenyl)prop-2-enoate
CID 4980822

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20994228) is 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1OCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZZHJCGXVRTXHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c18-14-6-8-15(9-7-14)21-11-12-22-16-4-2-1-3-13(16)5-10-17(19)20/h1-10H,11-12H2,(H,19,20).
What are the key properties of 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 318.76 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20994228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).