(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid

C13H15ClO3 — CID 112614322

IUPAC(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
SMILESCCC(C)Oc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H15ClO3/c1-3-9(2)17-13-10(7-8-12(15)16)5-4-6-11(13)14/h4-9H,3H2,1-2H3,(H,15,16)/b8-7+
InChIKeyXUZNBKCQNBNDEA-BQYQJAHWSA-N
MW254.71 g/mol
LogP3.62
Rot. Bonds5

About (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid

(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid (PubChem CID 112614322) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
PubChem CID112614322
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
SMILESCCC(C)Oc1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H15ClO3/c1-3-9(2)17-13-10(7-8-12(15)16)5-4-6-11(13)14/h4-9H,3H2,1-2H3,(H,15,16)/b8-7+
InChIKeyXUZNBKCQNBNDEA-BQYQJAHWSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-butan-2-yloxy-3-chlorophenyl)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-[3-chloro-2-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 115957179
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
(E)-3-[3-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 112614340
(E)-3-(3-methoxy-2-pentan-2-yloxyphenyl)prop-2-enoic acid
CID 107890412
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363
(E)-3-[3-chloro-2-(2-methylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 112614390
(E)-3-[3-chloro-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957197
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
(E)-3-[2-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]prop-2-enoic acid
CID 115957098

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid (CID 112614322) is (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid is CCC(C)Oc1c(Cl)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid?
The InChIKey is XUZNBKCQNBNDEA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-9(2)17-13-10(7-8-12(15)16)5-4-6-11(13)14/h4-9H,3H2,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid?
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid has a molecular weight of 254.71 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 112614322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).