methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

C22H24ClNO5 — CID 11546205

IUPACmethyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccc(Cl)cc1COc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H24ClNO5/c1-26-15-21(22(25)27-2)20-7-6-17(23)12-16(20)14-29-19-5-3-4-18(13-19)24-8-10-28-11-9-24/h3-7,12-13,15H,8-11,14H2,1-2H3/b21-15+
InChIKeyJHYLUCBPSQPHRE-RCCKNPSSSA-N
MW417.89 g/mol
LogP3.92
Rot. Bonds7

About methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 11546205) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID11546205
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Namemethyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccc(Cl)cc1COc1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H24ClNO5/c1-26-15-21(22(25)27-2)20-7-6-17(23)12-16(20)14-29-19-5-3-4-18(13-19)24-8-10-28-11-9-24/h3-7,12-13,15H,8-11,14H2,1-2H3/b21-15+
InChIKeyJHYLUCBPSQPHRE-RCCKNPSSSA-N
XLogP3.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxybut-2-enoic acid
CID 141128501
methyl (E)-2-[4-chloro-2-[[3-(N-methylanilino)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 11561204
methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 143156873
methyl (E)-3-methoxy-2-[2-[[3-(prop-2-enylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532538
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 75538620
methyl (E)-2-[2-[[3-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 16747804
2,5-dichloro-N-(3-morpholin-4-ylphenyl)benzamide
CID 55952430
methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 87774170
tert-butyl N-[[5-[(3-morpholin-4-ylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
CID 90292478
(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 70271488
3-morpholin-4-yl-N-(2-phenoxyethyl)benzamide
CID 117088247

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate (CID 11546205) is methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccc(Cl)cc1COc1cccc(N2CCOCC2)c1.
What is the InChIKey of methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is JHYLUCBPSQPHRE-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-26-15-21(22(25)27-2)20-7-6-17(23)12-16(20)14-29-19-5-3-4-18(13-19)24-8-10-28-11-9-24/h3-7,12-13,15H,8-11,14H2,1-2H3/b21-15+.
What are the key properties of methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 417.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 11546205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).