but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone

C26H29NO8 — CID 3059400

IUPACbut-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN(CC3COc4ccccc4O3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H25NO4.C4H4O4/c1-25-18-8-6-16(7-9-18)22(24)17-10-12-23(13-11-17)14-19-15-26-20-4-2-3-5-21(20)27-19;5-3(6)1-2-4(7)8/h2-9,17,19H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyYVCJQVSZVQRMQV-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.14
Rot. Bonds7

About but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone

but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 3059400) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Namebut-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID3059400
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Namebut-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN(CC3COc4ccccc4O3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H25NO4.C4H4O4/c1-25-18-8-6-16(7-9-18)22(24)17-10-12-23(13-11-17)14-19-15-26-20-4-2-3-5-21(20)27-19;5-3(6)1-2-4(7)8/h2-9,17,19H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyYVCJQVSZVQRMQV-UHFFFAOYSA-N
XLogP3.14
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4-chlorophenyl)-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanone
CID 92967979
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
CID 10741057
(E)-but-2-enedioic acid;N-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-5,6,7-trimethoxy-1,3-benzothiazol-2-amine
CID 86742980
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
phenyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CID 110394064
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90273091
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
(E)-but-2-enedioic acid;[(3S,4S)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-4-hydroxypiperidin-3-yl] methyl carbonate
CID 67935777

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone (CID 3059400) is but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2CCN(CC3COc4ccccc4O3)CC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YVCJQVSZVQRMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4.C4H4O4/c1-25-18-8-6-16(7-9-18)22(24)17-10-12-23(13-11-17)14-19-15-26-20-4-2-3-5-21(20)27-19;5-3(6)1-2-4(7)8/h2-9,17,19H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 483.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3059400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).