but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole

C18H20N2O4 — CID 70273327

IUPACbut-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole
SMILESC1=NC[C@H](CC2=Cc3ccccc3CC2)N1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H16N2.C4H4O4/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14;5-3(6)1-2-4(7)8/h1-4,7,10,14H,5-6,8-9H2,(H,15,16);1-2H,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyKCCWGKLXVFMDKQ-UQKRIMTDSA-N
MW328.37 g/mol
LogP2.12
Rot. Bonds4

About but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole

but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole (PubChem CID 70273327) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Namebut-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole
PubChem CID70273327
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namebut-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole
SMILESC1=NC[C@H](CC2=Cc3ccccc3CC2)N1.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H16N2.C4H4O4/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14;5-3(6)1-2-4(7)8/h1-4,7,10,14H,5-6,8-9H2,(H,15,16);1-2H,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyKCCWGKLXVFMDKQ-UQKRIMTDSA-N
XLogP2.12
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole (CID 70273327) is but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole is C1=NC[C@H](CC2=Cc3ccccc3CC2)N1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole?
The InChIKey is KCCWGKLXVFMDKQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H16N2.C4H4O4/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14;5-3(6)1-2-4(7)8/h1-4,7,10,14H,5-6,8-9H2,(H,15,16);1-2H,(H,5,6)(H,7,8)/t14-;/m0./s1.
What are the key properties of but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole?
but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole has a molecular weight of 328.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(5S)-5-(3,4-dihydronaphthalen-2-ylmethyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 70273327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).