(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid

C22H24ClNO5 — CID 141128501

IUPAC(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCO/C(C)=C(/C(=O)O)c1ccc(Cl)cc1COc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H24ClNO5/c1-15(27-2)21(22(25)26)20-7-6-17(23)12-16(20)14-29-19-5-3-4-18(13-19)24-8-10-28-11-9-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)/b21-15+
InChIKeyZNNUKVOEDVMUCU-RCCKNPSSSA-N
MW417.89 g/mol
LogP4.22
Rot. Bonds7

About (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid

(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 141128501) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid
PubChem CID141128501
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid
SMILESCO/C(C)=C(/C(=O)O)c1ccc(Cl)cc1COc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H24ClNO5/c1-15(27-2)21(22(25)26)20-7-6-17(23)12-16(20)14-29-19-5-3-4-18(13-19)24-8-10-28-11-9-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)/b21-15+
InChIKeyZNNUKVOEDVMUCU-RCCKNPSSSA-N
XLogP4.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-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

methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 11546205
4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 75538620
2,5-dichloro-N-(3-morpholin-4-ylphenyl)benzamide
CID 55952430
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
[2-amino-5-(3-morpholin-4-ylphenoxy)phenyl]methylcarbamic acid
CID 68662271
2-fluoro-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzoic acid
CID 123941958
5-chloro-3-methyl-N-(3-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 55951792
3-morpholin-4-yl-N-(2-phenoxyethyl)benzamide
CID 117088247
2-carbazol-9-yl-2-[5-(3-morpholin-4-ylphenoxy)pentoxy]acetic acid
CID 69423408
2-[2-[[3,5-dichloro-4-[(4-methoxyphenyl)methoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
CID 69303441
4-morpholin-4-yl-2-phenylmethoxybenzoic acid
CID 139820308
3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
CID 117182146

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid (CID 141128501) is (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid is CO/C(C)=C(/C(=O)O)c1ccc(Cl)cc1COc1cccc(N2CCOCC2)c1.
What is the InChIKey of (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is ZNNUKVOEDVMUCU-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-15(27-2)21(22(25)26)20-7-6-17(23)12-16(20)14-29-19-5-3-4-18(13-19)24-8-10-28-11-9-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)/b21-15+.
What are the key properties of (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid?
(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 417.89 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 141128501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).