(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine

C23H25ClFNO7 — CID 158543944

IUPAC(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
SMILESCOc1cc(Cl)ccc1Oc1cc(F)ccc1OC[C@H]1CCCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21ClFNO3.C4H4O4/c1-23-18-9-14(20)4-6-17(18)25-19-10-15(21)5-7-16(19)24-12-13-3-2-8-22-11-13;5-3(6)1-2-4(7)8/h4-7,9-10,13,22H,2-3,8,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
InChIKeyHOWHNFPCZJISJF-QDSMGTAFSA-N
MW481.90 g/mol
LogP4.37
Rot. Bonds8

About (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine

(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine (PubChem CID 158543944) has the molecular formula C23H25ClFNO7 and a molecular weight of 481.90 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
PubChem CID158543944
Molecular FormulaC23H25ClFNO7
Molecular Weight481.90 g/mol
Exact Mass481.13
IUPAC Name(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
SMILESCOc1cc(Cl)ccc1Oc1cc(F)ccc1OC[C@H]1CCCNC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21ClFNO3.C4H4O4/c1-23-18-9-14(20)4-6-17(18)25-19-10-15(21)5-7-16(19)24-12-13-3-2-8-22-11-13;5-3(6)1-2-4(7)8/h4-7,9-10,13,22H,2-3,8,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
InChIKeyHOWHNFPCZJISJF-QDSMGTAFSA-N
XLogP4.37
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[4-chloro-2-(4-chloro-2-methoxyphenoxy)phenoxy]methyl]piperidine
CID 24774733
(3S)-3-[[4-chloro-2-(2-fluoro-6-methoxyphenoxy)phenoxy]methyl]piperidine
CID 24774735
3-[[4-chloro-2-(2-fluoro-6-methoxyphenoxy)phenoxy]methyl]piperidine
CID 68595995
(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine
CID 158102057
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837
(3R)-3-[(4-fluoro-2-methylphenoxy)methyl]piperidine
CID 92670023
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
2-(2-chloro-4-fluorophenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68596688
(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
CID 158162824
5-fluoro-2-(piperidin-3-ylmethoxy)benzonitrile
CID 63673481
but-2-enedioic acid;5-fluoro-1-(2-fluorophenyl)-3-[[(3S)-piperidin-3-yl]methoxy]indazole
CID 68531476
3-[(4-fluoro-2-methoxyphenyl)methyl]piperidine
CID 84789117

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine?
The IUPAC name of (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine (CID 158543944) is (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine is COc1cc(Cl)ccc1Oc1cc(F)ccc1OC[C@H]1CCCNC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine?
The InChIKey is HOWHNFPCZJISJF-QDSMGTAFSA-N. The full InChI is InChI=1S/C19H21ClFNO3.C4H4O4/c1-23-18-9-14(20)4-6-17(18)25-19-10-15(21)5-7-16(19)24-12-13-3-2-8-22-11-13;5-3(6)1-2-4(7)8/h4-7,9-10,13,22H,2-3,8,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine?
(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine has a molecular weight of 481.90 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine is sourced from PubChem (CID 158543944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).