(E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole

C18H17FN2O4 — CID 174385446

IUPAC(E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole
SMILESCN1C=NC(c2ccc3ccc(F)cc3c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H13FN2.C4H4O4/c1-17-8-14(16-9-17)11-3-2-10-4-5-13(15)7-12(10)6-11;5-3(6)1-2-4(7)8/h2-7,9,14H,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKKNZPWOKGJNAAD-WLHGVMLRSA-N
MW344.34 g/mol
LogP2.71
Rot. Bonds3

About (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole

(E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole (PubChem CID 174385446) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole
PubChem CID174385446
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name(E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole
SMILESCN1C=NC(c2ccc3ccc(F)cc3c2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H13FN2.C4H4O4/c1-17-8-14(16-9-17)11-3-2-10-4-5-13(15)7-12(10)6-11;5-3(6)1-2-4(7)8/h2-7,9,14H,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKKNZPWOKGJNAAD-WLHGVMLRSA-N
XLogP2.71
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-fluoro-1-benzofuran-2-yl)-1-methyl-4,5-dihydroimidazole
CID 174395076
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CID 104959525
(E)-4-(5-fluoroindol-1-yl)-4-oxobut-2-enoic acid
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(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 131727463
(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol
CID 157172763
acetic acid;1,3,5-trifluorobenzene
CID 162178148
(E)-3-(7-fluoroquinolin-2-yl)prop-2-enoic acid
CID 82241904
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43313102
acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740
(Z)-but-2-enedioic acid;(4S)-4-(3-fluorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 174459803

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole?
The IUPAC name of (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole (CID 174385446) is (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole?
The canonical SMILES for (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole is CN1C=NC(c2ccc3ccc(F)cc3c2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole?
The InChIKey is KKNZPWOKGJNAAD-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H13FN2.C4H4O4/c1-17-8-14(16-9-17)11-3-2-10-4-5-13(15)7-12(10)6-11;5-3(6)1-2-4(7)8/h2-7,9,14H,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole?
(E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole has a molecular weight of 344.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(7-fluoronaphthalen-2-yl)-1-methyl-4,5-dihydroimidazole is sourced from PubChem (CID 174385446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).