(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid

C14H16ClNO3 — CID 81154815

IUPAC(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1COCCN1c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO3/c1-10-9-19-7-6-16(10)13-4-2-11(8-12(13)15)3-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyPXFSBDQZFNAYTM-HWKANZROSA-N
MW281.74 g/mol
LogP2.66
Rot. Bonds3

About (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid (PubChem CID 81154815) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
PubChem CID81154815
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1COCCN1c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H16ClNO3/c1-10-9-19-7-6-16(10)13-4-2-11(8-12(13)15)3-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyPXFSBDQZFNAYTM-HWKANZROSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 43542460
(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858153
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
1-[5-bromo-2-(3-methylmorpholin-4-yl)phenyl]ethanone
CID 82967588
(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
CID 106773963
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936160
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 114411472
(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 81151833
6-chloro-2-(3-methylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 55185257
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid (CID 81154815) is (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid is CC1COCCN1c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is PXFSBDQZFNAYTM-HWKANZROSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-10-9-19-7-6-16(10)13-4-2-11(8-12(13)15)3-5-14(17)18/h2-5,8,10H,6-7,9H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81154815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).