(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid

C16H21NO4 — CID 18765885

IUPAC(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1COCCN1CCOCC1
InChIInChI=1S/C16H21NO4/c18-16(19)6-5-14-3-1-2-4-15(14)13-21-12-9-17-7-10-20-11-8-17/h1-6H,7-13H2,(H,18,19)/b6-5+
InChIKeyJZSQVCKJNIXFMU-AATRIKPKSA-N
MW291.35 g/mol
LogP1.63
Rot. Bonds7

About (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid

(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 18765885) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
PubChem CID18765885
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1COCCN1CCOCC1
InChIInChI=1S/C16H21NO4/c18-16(19)6-5-14-3-1-2-4-15(14)13-21-12-9-17-7-10-20-11-8-17/h1-6H,7-13H2,(H,18,19)/b6-5+
InChIKeyJZSQVCKJNIXFMU-AATRIKPKSA-N
XLogP1.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979609
(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid
CID 109375604
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
CID 103404278
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220
3-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]prop-2-enoic acid
CID 173100165
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
2-morpholin-4-ylethyl 2-phenylacetate
CID 797103
N-(2-morpholin-4-ylethoxy)benzamide
CID 110642751

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid (CID 18765885) is (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1COCCN1CCOCC1.
What is the InChIKey of (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is JZSQVCKJNIXFMU-AATRIKPKSA-N. The full InChI is InChI=1S/C16H21NO4/c18-16(19)6-5-14-3-1-2-4-15(14)13-21-12-9-17-7-10-20-11-8-17/h1-6H,7-13H2,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 18765885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).