N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine

C33H34N2O4 — CID 10186423

IUPACN,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C33H34N2O4/c1-4-32(26-8-6-5-7-9-26)33(27-12-18-30(19-13-27)38-23-22-34(2)3)28-14-20-31(21-15-28)39-24-25-10-16-29(17-11-25)35(36)37/h5-21H,4,22-24H2,1-3H3/b33-32+
InChIKeyOFQJHBJQVMZGHX-ULIFNZDWSA-N
MW522.65 g/mol
LogP7.48
Rot. Bonds12

About N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine (PubChem CID 10186423) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
PubChem CID10186423
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC NameN,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C33H34N2O4/c1-4-32(26-8-6-5-7-9-26)33(27-12-18-30(19-13-27)38-23-22-34(2)3)28-14-20-31(21-15-28)39-24-25-10-16-29(17-11-25)35(36)37/h5-21H,4,22-24H2,1-3H3/b33-32+
InChIKeyOFQJHBJQVMZGHX-ULIFNZDWSA-N
XLogP7.48
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine (CID 10186423) is N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
The InChIKey is OFQJHBJQVMZGHX-ULIFNZDWSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-4-32(26-8-6-5-7-9-26)33(27-12-18-30(19-13-27)38-23-22-34(2)3)28-14-20-31(21-15-28)39-24-25-10-16-29(17-11-25)35(36)37/h5-21H,4,22-24H2,1-3H3/b33-32+.
What are the key properties of N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine has a molecular weight of 522.65 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(Z)-1-[4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethanamine is sourced from PubChem (CID 10186423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).