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

C19H22N2O5 — CID 70271646

IUPACbut-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole
SMILESCOc1ccc2c(c1)C=C(CC1CN=CN1)CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H18N2O.C4H4O4/c1-18-15-5-4-12-3-2-11(6-13(12)8-15)7-14-9-16-10-17-14;5-3(6)1-2-4(7)8/h4-6,8,10,14H,2-3,7,9H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyRJKDBHQYHBDRTK-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.13
Rot. Bonds5

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

but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole (PubChem CID 70271646) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Namebut-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole
PubChem CID70271646
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namebut-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole
SMILESCOc1ccc2c(c1)C=C(CC1CN=CN1)CC2.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H18N2O.C4H4O4/c1-18-15-5-4-12-3-2-11(6-13(12)8-15)7-14-9-16-10-17-14;5-3(6)1-2-4(7)8/h4-6,8,10,14H,2-3,7,9H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8)
InChIKeyRJKDBHQYHBDRTK-UHFFFAOYSA-N
XLogP2.13
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

but-2-enedioic acid;5-[(7-methyl-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole
CID 70273559
7-methoxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 67598336
2-(7-methoxy-3,4-dihydronaphthalen-2-yl)ethanamine
CID 83832198
(2S)-3-(7-methoxy-3,4-dihydronaphthalen-2-yl)propane-1,2-diamine
CID 129386115
3,6-dimethoxy-1,2-dihydronaphthalene
CID 13364263
(2Z)-2-(6-methoxy-3,4-dihydro-1H-naphthalen-2-ylidene)acetic acid
CID 67377745
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
(E)-but-2-enedioic acid;1-(5-methoxy-2H-indazol-3-yl)propan-2-amine
CID 70287691
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
7-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 84620843
(3-methoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl) trifluoromethanesulfonate
CID 155712357
6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid
CID 79374970

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole (CID 70271646) is but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole is COc1ccc2c(c1)C=C(CC1CN=CN1)CC2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
The InChIKey is RJKDBHQYHBDRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C4H4O4/c1-18-15-5-4-12-3-2-11(6-13(12)8-15)7-14-9-16-10-17-14;5-3(6)1-2-4(7)8/h4-6,8,10,14H,2-3,7,9H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole?
but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole has a molecular weight of 358.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-[(7-methoxy-3,4-dihydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 70271646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).