(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid

C15H18ClNO4 — CID 114321214

IUPAC(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCCN1CCOCC1
InChIInChI=1S/C15H18ClNO4/c16-13-2-1-3-14(12(13)4-5-15(18)19)21-11-8-17-6-9-20-10-7-17/h1-5H,6-11H2,(H,18,19)/b5-4+
InChIKeyNXLQCZLRVGYPGZ-SNAWJCMRSA-N
MW311.76 g/mol
LogP2.15
Rot. Bonds6

About (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 114321214) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID114321214
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCCN1CCOCC1
InChIInChI=1S/C15H18ClNO4/c16-13-2-1-3-14(12(13)4-5-15(18)19)21-11-8-17-6-9-20-10-7-17/h1-5H,6-11H2,(H,18,19)/b5-4+
InChIKeyNXLQCZLRVGYPGZ-SNAWJCMRSA-N
XLogP2.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,3-dichlorophenoxy)ethyl]morpholine
CID 869488
1-(2,6-dichlorophenyl)-5-morpholin-4-ylpent-1-en-3-one;hydrochloride
CID 70518223
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003847
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
(E)-3-(2,6-dichlorophenyl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 51116604
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
cesium;2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoic acid;hydride
CID 173253218
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid
CID 101400473
(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
CID 18765885

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid (CID 114321214) is (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1OCCN1CCOCC1.
What is the InChIKey of (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is NXLQCZLRVGYPGZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-13-2-1-3-14(12(13)4-5-15(18)19)21-11-8-17-6-9-20-10-7-17/h1-5H,6-11H2,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 311.76 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114321214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).