(E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid

C21H24N2O4 — CID 167626776

IUPAC(E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid
SMILESCc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-5-7-17(8-6-16)14-27-20-11-19(12-22-13-20)23-9-10-26-15-18(23)3-2-4-21(24)25/h2,4-8,11-13,18H,3,9-10,14-15H2,1H3,(H,24,25)/b4-2+
InChIKeyIDNGQDDVWDEGBK-DUXPYHPUSA-N
MW368.43 g/mol
LogP3.21
Rot. Bonds7

About (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid

(E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid (PubChem CID 167626776) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid
PubChem CID167626776
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid
SMILESCc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C21H24N2O4/c1-16-5-7-17(8-6-16)14-27-20-11-19(12-22-13-20)23-9-10-26-15-18(23)3-2-4-21(24)25/h2,4-8,11-13,18H,3,9-10,14-15H2,1H3,(H,24,25)/b4-2+
InChIKeyIDNGQDDVWDEGBK-DUXPYHPUSA-N
XLogP3.21
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid with MolForge

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Related Compounds

methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)
CID 167691215
(E)-4-[(3R)-4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid
CID 151937619
2-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-2-yl]pyridine-4-carboxylic acid
CID 167542361
2-[4-(4-methylphenyl)morpholin-3-yl]acetic acid
CID 117009339
3-[4-(4-methylphenyl)morpholin-3-yl]propanoic acid
CID 117009405
(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68695924
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633925
[4-[2-chloro-5-[(4-methoxyphenyl)methoxy]pyrimidin-4-yl]morpholin-3-yl]methanol
CID 118238355
2-[(3R)-4-[4-(phenoxymethyl)benzoyl]morpholin-3-yl]acetic acid
CID 129469768
4-[5-[[4-(trifluoromethoxy)phenyl]methoxy]-3-pyridinyl]morpholine-2-carboxylic acid
CID 175625254
3-[(2S)-4-[5-[(4-chlorophenyl)methoxy]-3-pyridinyl]morpholin-2-yl]propanoic acid;sulfane
CID 167674957
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid (CID 167626776) is (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid is Cc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
The InChIKey is IDNGQDDVWDEGBK-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16-5-7-17(8-6-16)14-27-20-11-19(12-22-13-20)23-9-10-26-15-18(23)3-2-4-21(24)25/h2,4-8,11-13,18H,3,9-10,14-15H2,1H3,(H,24,25)/b4-2+.
What are the key properties of (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid?
(E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid is sourced from PubChem (CID 167626776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).