(NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine

C22H22BrNO — CID 90260281

IUPAC(NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine
SMILESC=C/C=C(\C=C/C)C(/CC(c1ccccc1)c1ccc(Br)cc1)=N/O
InChIInChI=1S/C22H22BrNO/c1-3-8-19(9-4-2)22(24-25)16-21(17-10-6-5-7-11-17)18-12-14-20(23)15-13-18/h3-15,21,25H,1,16H2,2H3/b9-4-,19-8+,24-22+
InChIKeyNEUDUBWUUCWXPV-KMEZNTLOSA-N
MW396.33 g/mol
LogP6.49
Rot. Bonds7

About (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine

(NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine (PubChem CID 90260281) has the molecular formula C22H22BrNO and a molecular weight of 396.33 g/mol. Its IUPAC name is (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine
PubChem CID90260281
Molecular FormulaC22H22BrNO
Molecular Weight396.33 g/mol
Exact Mass395.09
IUPAC Name(NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine
SMILESC=C/C=C(\C=C/C)C(/CC(c1ccccc1)c1ccc(Br)cc1)=N/O
InChIInChI=1S/C22H22BrNO/c1-3-8-19(9-4-2)22(24-25)16-21(17-10-6-5-7-11-17)18-12-14-20(23)15-13-18/h3-15,21,25H,1,16H2,2H3/b9-4-,19-8+,24-22+
InChIKeyNEUDUBWUUCWXPV-KMEZNTLOSA-N
XLogP6.49
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine (CID 90260281) is (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine is C=C/C=C(\C=C/C)C(/CC(c1ccccc1)c1ccc(Br)cc1)=N/O.
What is the InChIKey of (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine?
The InChIKey is NEUDUBWUUCWXPV-KMEZNTLOSA-N. The full InChI is InChI=1S/C22H22BrNO/c1-3-8-19(9-4-2)22(24-25)16-21(17-10-6-5-7-11-17)18-12-14-20(23)15-13-18/h3-15,21,25H,1,16H2,2H3/b9-4-,19-8+,24-22+.
What are the key properties of (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine?
(NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine has a molecular weight of 396.33 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4E)-1-(4-bromophenyl)-1-phenyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-ylidene]hydroxylamine is sourced from PubChem (CID 90260281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).