but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole

C24H31ClN2O6 — CID 67845359

IUPACbut-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole
SMILESClc1ccc2onc(OCC3CCN(CC4CCCCC4)CC3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27ClN2O2.C4H4O4/c21-17-6-7-19-18(12-17)20(22-25-19)24-14-16-8-10-23(11-9-16)13-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8/h6-7,12,15-16H,1-5,8-11,13-14H2;1-2H,(H,5,6)(H,7,8)
InChIKeyXGPVITWVFQTBIC-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.86
Rot. Bonds7

About but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole

but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole (PubChem CID 67845359) has the molecular formula C24H31ClN2O6 and a molecular weight of 478.97 g/mol. Its IUPAC name is but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole.

Molecular Properties

Compound Namebut-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole
PubChem CID67845359
Molecular FormulaC24H31ClN2O6
Molecular Weight478.97 g/mol
Exact Mass478.19
IUPAC Namebut-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole
SMILESClc1ccc2onc(OCC3CCN(CC4CCCCC4)CC3)c2c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27ClN2O2.C4H4O4/c21-17-6-7-19-18(12-17)20(22-25-19)24-14-16-8-10-23(11-9-16)13-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8/h6-7,12,15-16H,1-5,8-11,13-14H2;1-2H,(H,5,6)(H,7,8)
InChIKeyXGPVITWVFQTBIC-UHFFFAOYSA-N
XLogP4.86
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole?
The IUPAC name of but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole (CID 67845359) is but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole.
What is the SMILES notation for but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole?
The canonical SMILES for but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole is Clc1ccc2onc(OCC3CCN(CC4CCCCC4)CC3)c2c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole?
The InChIKey is XGPVITWVFQTBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.C4H4O4/c21-17-6-7-19-18(12-17)20(22-25-19)24-14-16-8-10-23(11-9-16)13-15-4-2-1-3-5-15;5-3(6)1-2-4(7)8/h6-7,12,15-16H,1-5,8-11,13-14H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole?
but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole has a molecular weight of 478.97 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-chloro-3-[[1-(cyclohexylmethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole is sourced from PubChem (CID 67845359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).