4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid

C19H18N2O4 — CID 69311769

IUPAC4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)C=Cc2cccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H18N2O4/c22-17(14-4-6-15(7-5-14)19(23)24)9-8-16-2-1-3-18(20-16)21-10-12-25-13-11-21/h1-9H,10-13H2,(H,23,24)
InChIKeyKJOMHKZEZIFUJY-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.51
Rot. Bonds5

About 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid

4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid (PubChem CID 69311769) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
PubChem CID69311769
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)C=Cc2cccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H18N2O4/c22-17(14-4-6-15(7-5-14)19(23)24)9-8-16-2-1-3-18(20-16)21-10-12-25-13-11-21/h1-9H,10-13H2,(H,23,24)
InChIKeyKJOMHKZEZIFUJY-UHFFFAOYSA-N
XLogP2.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoyl azide
CID 140527248
N'-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]oxamide
CID 67014396
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
N-hydroxy-3-[6-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 74428632
[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid
CID 69311825
1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 69307126
(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
CID 67013315
piperidin-4-yl N-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
CID 67013581
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361
4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]benzamide
CID 69311793
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-(1-methylpyrazol-3-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541554

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid (CID 69311769) is 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)C=Cc2cccc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid?
The InChIKey is KJOMHKZEZIFUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-17(14-4-6-15(7-5-14)19(23)24)9-8-16-2-1-3-18(20-16)21-10-12-25-13-11-21/h1-9H,10-13H2,(H,23,24).
What are the key properties of 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid?
4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 69311769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).