3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid

C16H21ClO4 — CID 76905044

IUPAC3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)CCOCCOc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C16H21ClO4/c1-12(2)7-8-20-9-10-21-15-5-4-14(17)11-13(15)3-6-16(18)19/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)
InChIKeyOXXSPWDUDDVUSN-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.88
Rot. Bonds9

About 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid

3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76905044) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76905044
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCC(C)CCOCCOc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C16H21ClO4/c1-12(2)7-8-20-9-10-21-15-5-4-14(17)11-13(15)3-6-16(18)19/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)
InChIKeyOXXSPWDUDDVUSN-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.88
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

(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
3-[5-chloro-2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20988869
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
(1R)-1-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanol
CID 55189871
4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 63534668
(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106454077
(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
CID 43324972
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid (CID 76905044) is 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid is CC(C)CCOCCOc1ccc(Cl)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is OXXSPWDUDDVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-12(2)7-8-20-9-10-21-15-5-4-14(17)11-13(15)3-6-16(18)19/h3-6,11-12H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76905044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).