but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole

C19H22N2O4 — CID 70273559

IUPACbut-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole
SMILESCc1ccc2c(c1)C=C(CC1CN=CN1)CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-11-2-4-13-5-3-12(7-14(13)6-11)8-15-9-16-10-17-15;5-3(6)1-2-4(7)8/h2,4,6-7,10,15H,3,5,8-9H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyOPNUFVVOTQYALA-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.43
Rot. Bonds4

About but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole

but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole (PubChem CID 70273559) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Namebut-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole
PubChem CID70273559
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namebut-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole
SMILESCc1ccc2c(c1)C=C(CC1CN=CN1)CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H18N2.C4H4O4/c1-11-2-4-13-5-3-12(7-14(13)6-11)8-15-9-16-10-17-15;5-3(6)1-2-4(7)8/h2,4,6-7,10,15H,3,5,8-9H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyOPNUFVVOTQYALA-UHFFFAOYSA-N
XLogP2.43
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.43
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;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole (CID 70273559) is but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole is Cc1ccc2c(c1)C=C(CC1CN=CN1)CC2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
The InChIKey is OPNUFVVOTQYALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C4H4O4/c1-11-2-4-13-5-3-12(7-14(13)6-11)8-15-9-16-10-17-15;5-3(6)1-2-4(7)8/h2,4,6-7,10,15H,3,5,8-9H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole has a molecular weight of 342.40 g/mol, XLogP of 2.43, 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;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 70273559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).