(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine

C25H26NO4P — CID 58600481

IUPAC(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine
SMILESCOP(=O)(Oc1ccccc1)N(C)CC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C25H26NO4P/c1-26(31(27,28-2)30-21-12-4-3-5-13-21)18-10-16-23-22-14-7-6-11-20(22)19-29-25-17-9-8-15-24(23)25/h3-9,11-17H,10,18-19H2,1-2H3/b23-16-
InChIKeyOJIBPDILDQXFMK-KQWNVCNZSA-N
MW435.46 g/mol
LogP6.17
Rot. Bonds7

About (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine

(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine (PubChem CID 58600481) has the molecular formula C25H26NO4P and a molecular weight of 435.46 g/mol. Its IUPAC name is (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine
PubChem CID58600481
Molecular FormulaC25H26NO4P
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine
SMILESCOP(=O)(Oc1ccccc1)N(C)CC/C=C1/c2ccccc2COc2ccccc21
InChIInChI=1S/C25H26NO4P/c1-26(31(27,28-2)30-21-12-4-3-5-13-21)18-10-16-23-22-14-7-6-11-20(22)19-29-25-17-9-8-15-24(23)25/h3-9,11-17H,10,18-19H2,1-2H3/b23-16-
InChIKeyOJIBPDILDQXFMK-KQWNVCNZSA-N
XLogP6.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine?
The IUPAC name of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine (CID 58600481) is (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine.
What is the SMILES notation for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine?
The canonical SMILES for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine is COP(=O)(Oc1ccccc1)N(C)CC/C=C1/c2ccccc2COc2ccccc21.
What is the InChIKey of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine?
The InChIKey is OJIBPDILDQXFMK-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H26NO4P/c1-26(31(27,28-2)30-21-12-4-3-5-13-21)18-10-16-23-22-14-7-6-11-20(22)19-29-25-17-9-8-15-24(23)25/h3-9,11-17H,10,18-19H2,1-2H3/b23-16-.
What are the key properties of (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine?
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine has a molecular weight of 435.46 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-[methoxy(phenoxy)phosphoryl]-N-methylpropan-1-amine is sourced from PubChem (CID 58600481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).