2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane

C32H35NO6 — CID 11526597

IUPAC2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
SMILESCC/C(=C(/c1ccc(OC2CCCCO2)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C32H35NO6/c1-2-29(23-11-17-27(18-12-23)38-30-7-3-5-21-36-30)32(24-9-15-26(16-10-24)33(34)35)25-13-19-28(20-14-25)39-31-8-4-6-22-37-31/h9-20,30-31H,2-8,21-22H2,1H3/b32-29-
InChIKeyAOHUALXUMABSRM-OVXWJCGASA-N
MW529.63 g/mol
LogP7.77
Rot. Bonds9

About 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane

2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane (PubChem CID 11526597) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane.

Molecular Properties

Compound Name2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
PubChem CID11526597
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
SMILESCC/C(=C(/c1ccc(OC2CCCCO2)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C32H35NO6/c1-2-29(23-11-17-27(18-12-23)38-30-7-3-5-21-36-30)32(24-9-15-26(16-10-24)33(34)35)25-13-19-28(20-14-25)39-31-8-4-6-22-37-31/h9-20,30-31H,2-8,21-22H2,1H3/b32-29-
InChIKeyAOHUALXUMABSRM-OVXWJCGASA-N
XLogP7.77
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide
CID 154059457
2-[4-[1-[4-[3-(1,3-dioxolan-2-yl)propoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]oxane
CID 151298833
2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 15094498
2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 15094499
2-(3,5-dinitrophenoxy)oxane
CID 71368751
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479
4-(oxan-2-yloxy)benzoic acid
CID 11183645
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene
CID 129137304

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane?
The IUPAC name of 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane (CID 11526597) is 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane.
What is the SMILES notation for 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane?
The canonical SMILES for 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane is CC/C(=C(/c1ccc(OC2CCCCO2)cc1)c1ccc([N+](=O)[O-])cc1)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane?
The InChIKey is AOHUALXUMABSRM-OVXWJCGASA-N. The full InChI is InChI=1S/C32H35NO6/c1-2-29(23-11-17-27(18-12-23)38-30-7-3-5-21-36-30)32(24-9-15-26(16-10-24)33(34)35)25-13-19-28(20-14-25)39-31-8-4-6-22-37-31/h9-20,30-31H,2-8,21-22H2,1H3/b32-29-.
What are the key properties of 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane?
2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane has a molecular weight of 529.63 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane is sourced from PubChem (CID 11526597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).