(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid

C16H20ClNO3 — CID 114858419

IUPAC(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1CN(c2ccc(Cl)cc2/C=C/C(=O)O)CC(C)(C)O1
InChIInChI=1S/C16H20ClNO3/c1-11-9-18(10-16(2,3)21-11)14-6-5-13(17)8-12(14)4-7-15(19)20/h4-8,11H,9-10H2,1-3H3,(H,19,20)/b7-4+
InChIKeyWDAHFNXZWSCTFU-QPJJXVBHSA-N
MW309.79 g/mol
LogP3.44
Rot. Bonds3

About (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid (PubChem CID 114858419) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
PubChem CID114858419
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1CN(c2ccc(Cl)cc2/C=C/C(=O)O)CC(C)(C)O1
InChIInChI=1S/C16H20ClNO3/c1-11-9-18(10-16(2,3)21-11)14-6-5-13(17)8-12(14)4-7-15(19)20/h4-8,11H,9-10H2,1-3H3,(H,19,20)/b7-4+
InChIKeyWDAHFNXZWSCTFU-QPJJXVBHSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)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

4-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzaldehyde
CID 114844209
5-methyl-2-(2,2,6-trimethylmorpholin-4-yl)benzoic acid
CID 55082932
(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
CID 104959525
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
(E)-3-[5-chloro-2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 106315582
(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858439
(E)-3-[5-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 114858573
1-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]butan-2-amine
CID 114861313
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[5-chloro-2-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid
CID 114858237
(E)-3-[5-chloro-2-(3-methylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858534
2-[3-chloro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanamine
CID 81166311

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid (CID 114858419) is (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid is CC1CN(c2ccc(Cl)cc2/C=C/C(=O)O)CC(C)(C)O1.
What is the InChIKey of (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is WDAHFNXZWSCTFU-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11-9-18(10-16(2,3)21-11)14-6-5-13(17)8-12(14)4-7-15(19)20/h4-8,11H,9-10H2,1-3H3,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).