(E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine

C18H20FNO4 — CID 70388998

IUPAC(E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine
SMILESC=CCN1CC=C(c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16FN.C4H4O4/c1-2-9-16-10-7-13(8-11-16)12-3-5-14(15)6-4-12;5-3(6)1-2-4(7)8/h2-7H,1,8-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCBXAITUIMQUEKU-WLHGVMLRSA-N
MW333.36 g/mol
LogP2.81
Rot. Bonds5

About (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine

(E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine (PubChem CID 70388998) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine
PubChem CID70388998
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name(E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine
SMILESC=CCN1CC=C(c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16FN.C4H4O4/c1-2-9-16-10-7-13(8-11-16)12-3-5-14(15)6-4-12;5-3(6)1-2-4(7)8/h2-7H,1,8-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCBXAITUIMQUEKU-WLHGVMLRSA-N
XLogP2.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-phenylphenyl)propan-1-one
CID 10022988
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenol
CID 6456261
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(4-fluorophenyl)phenyl]propan-1-ol
CID 3072614
3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propane-1-sulfonic acid
CID 11220282
4-(4-fluorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine
CID 22132290
6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 91839921
N-(4-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8719101
3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151
4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
CID 2845212
but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one
CID 67880251
2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120690598

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine?
The IUPAC name of (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine (CID 70388998) is (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine is C=CCN1CC=C(c2ccc(F)cc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine?
The InChIKey is CBXAITUIMQUEKU-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H16FN.C4H4O4/c1-2-9-16-10-7-13(8-11-16)12-3-5-14(15)6-4-12;5-3(6)1-2-4(7)8/h2-7H,1,8-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine?
(E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine has a molecular weight of 333.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(4-fluorophenyl)-1-prop-2-enyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 70388998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).