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

C14H15ClO3 — CID 77110847

IUPAC3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
SMILESC=C(CC)COc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C14H15ClO3/c1-3-10(2)9-18-13-6-5-12(15)8-11(13)4-7-14(16)17/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyAXXKGRKHSUGNLI-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.78
Rot. Bonds6

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

3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid (PubChem CID 77110847) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
PubChem CID77110847
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
SMILESC=C(CC)COc1ccc(Cl)cc1C=CC(=O)O
InChIInChI=1S/C14H15ClO3/c1-3-10(2)9-18-13-6-5-12(15)8-11(13)4-7-14(16)17/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyAXXKGRKHSUGNLI-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-chloro-2-(2-methylidenebutoxy)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-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029
(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
CID 43324972
(E)-3-[5-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43325009
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437
(E)-3-[5-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43324999
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(E)-3-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 43142028
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid (CID 77110847) is 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid is C=C(CC)COc1ccc(Cl)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
The InChIKey is AXXKGRKHSUGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-3-10(2)9-18-13-6-5-12(15)8-11(13)4-7-14(16)17/h4-8H,2-3,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid?
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid has a molecular weight of 266.72 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77110847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).