(E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol

C24H27Cl2NO5 — CID 70599608

IUPAC(E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol
SMILESO=C(O)/C=C/C(=O)O.OCCc1ccc(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H23Cl2NO.C4H4O4/c21-19-6-3-16(13-20(19)22)14-23-10-7-18(8-11-23)17-4-1-15(2-5-17)9-12-24;5-3(6)1-2-4(7)8/h1-6,13,18,24H,7-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZQBLXBLREOZKDG-WLHGVMLRSA-N
MW480.39 g/mol
LogP4.62
Rot. Bonds7

About (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol

(E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol (PubChem CID 70599608) has the molecular formula C24H27Cl2NO5 and a molecular weight of 480.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol
PubChem CID70599608
Molecular FormulaC24H27Cl2NO5
Molecular Weight480.39 g/mol
Exact Mass479.13
IUPAC Name(E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol
SMILESO=C(O)/C=C/C(=O)O.OCCc1ccc(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C20H23Cl2NO.C4H4O4/c21-19-6-3-16(13-20(19)22)14-23-10-7-18(8-11-23)17-4-1-15(2-5-17)9-12-24;5-3(6)1-2-4(7)8/h1-6,13,18,24H,7-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZQBLXBLREOZKDG-WLHGVMLRSA-N
XLogP4.62
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.62
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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Related Compounds

2-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]ethanol
CID 10637061
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 136524530
[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 129367742
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol (CID 70599608) is (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol is O=C(O)/C=C/C(=O)O.OCCc1ccc(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol?
The InChIKey is ZQBLXBLREOZKDG-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23Cl2NO.C4H4O4/c21-19-6-3-16(13-20(19)22)14-23-10-7-18(8-11-23)17-4-1-15(2-5-17)9-12-24;5-3(6)1-2-4(7)8/h1-6,13,18,24H,7-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol?
(E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol has a molecular weight of 480.39 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]phenyl]ethanol is sourced from PubChem (CID 70599608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).