methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)

C43H52N4O8 — CID 167691215

IUPACmethane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)
SMILESC.Cc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1.Cc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1
InChIInChI=1S/2C21H24N2O4.CH4/c2*1-16-5-7-17(8-6-16)14-27-20-11-19(12-22-13-20)23-9-10-26-15-18(23)3-2-4-21(24)25;/h2*2,4-8,11-13,18H,3,9-10,14-15H2,1H3,(H,24,25);1H4/b2*4-2+;
InChIKeyWYZPEFBSISTDFF-RIRHYHJESA-N
MW752.91 g/mol
LogP7.05
Rot. Bonds14

About methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)

methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid) (PubChem CID 167691215) has the molecular formula C43H52N4O8 and a molecular weight of 752.91 g/mol. Its IUPAC name is methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid).

Molecular Properties

Compound Namemethane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)
PubChem CID167691215
Molecular FormulaC43H52N4O8
Molecular Weight752.91 g/mol
Exact Mass752.38
IUPAC Namemethane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)
SMILESC.Cc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1.Cc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1
InChIInChI=1S/2C21H24N2O4.CH4/c2*1-16-5-7-17(8-6-16)14-27-20-11-19(12-22-13-20)23-9-10-26-15-18(23)3-2-4-21(24)25;/h2*2,4-8,11-13,18H,3,9-10,14-15H2,1H3,(H,24,25);1H4/b2*4-2+;
InChIKeyWYZPEFBSISTDFF-RIRHYHJESA-N
XLogP7.05
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)?
The IUPAC name of methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid) (CID 167691215) is methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid).
What is the SMILES notation for methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)?
The canonical SMILES for methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid) is C.Cc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1.Cc1ccc(COc2cncc(N3CCOCC3C/C=C/C(=O)O)c2)cc1.
What is the InChIKey of methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)?
The InChIKey is WYZPEFBSISTDFF-RIRHYHJESA-N. The full InChI is InChI=1S/2C21H24N2O4.CH4/c2*1-16-5-7-17(8-6-16)14-27-20-11-19(12-22-13-20)23-9-10-26-15-18(23)3-2-4-21(24)25;/h2*2,4-8,11-13,18H,3,9-10,14-15H2,1H3,(H,24,25);1H4/b2*4-2+;.
What are the key properties of methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid)?
methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid) has a molecular weight of 752.91 g/mol, XLogP of 7.05, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis((E)-4-[4-[5-[(4-methylphenyl)methoxy]-3-pyridinyl]morpholin-3-yl]but-2-enoic acid) is sourced from PubChem (CID 167691215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).