ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde

C35H45NO5 — CID 159823535

IUPACethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde
SMILESCC.CC.CC.CC.O=Cc1ccc(Oc2ccccc2)cc1.O=[N+]([O-])/C=C/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H11NO3.C13H10O2.4C2H6/c16-15(17)11-10-12-6-8-14(9-7-12)18-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;4*1-2/h1-11H;1-10H;4*1-2H3/b11-10+;;;;;
InChIKeyNMNQWPQRVDDMQS-RJNQGHNVSA-N
MW559.75 g/mol
LogP11.12
Rot. Bonds7

About ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde

ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde (PubChem CID 159823535) has the molecular formula C35H45NO5 and a molecular weight of 559.75 g/mol. Its IUPAC name is ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde.

Molecular Properties

Compound Nameethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde
PubChem CID159823535
Molecular FormulaC35H45NO5
Molecular Weight559.75 g/mol
Exact Mass559.33
IUPAC Nameethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde
SMILESCC.CC.CC.CC.O=Cc1ccc(Oc2ccccc2)cc1.O=[N+]([O-])/C=C/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H11NO3.C13H10O2.4C2H6/c16-15(17)11-10-12-6-8-14(9-7-12)18-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;4*1-2/h1-11H;1-10H;4*1-2H3/b11-10+;;;;;
InChIKeyNMNQWPQRVDDMQS-RJNQGHNVSA-N
XLogP11.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde?
The IUPAC name of ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde (CID 159823535) is ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde.
What is the SMILES notation for ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde?
The canonical SMILES for ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde is CC.CC.CC.CC.O=Cc1ccc(Oc2ccccc2)cc1.O=[N+]([O-])/C=C/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde?
The InChIKey is NMNQWPQRVDDMQS-RJNQGHNVSA-N. The full InChI is InChI=1S/C14H11NO3.C13H10O2.4C2H6/c16-15(17)11-10-12-6-8-14(9-7-12)18-13-4-2-1-3-5-13;14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;4*1-2/h1-11H;1-10H;4*1-2H3/b11-10+;;;;;.
What are the key properties of ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde?
ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde has a molecular weight of 559.75 g/mol, XLogP of 11.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-2-nitroethenyl]-4-phenoxybenzene;4-phenoxybenzaldehyde is sourced from PubChem (CID 159823535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).