[[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate

C18H26NO4P — CID 135011677

IUPAC[[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate
SMILESCCOP(=O)(OCC)ON=C(CC1=CCCCC1)c1ccccc1
InChIInChI=1S/C18H26NO4P/c1-3-21-24(20,22-4-2)23-19-18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h6,9-11,13-14H,3-5,7-8,12,15H2,1-2H3
InChIKeyHMIZVZQHYCGMFH-UHFFFAOYSA-N
MW351.38 g/mol
LogP5.48
Rot. Bonds9

About [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate

[[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate (PubChem CID 135011677) has the molecular formula C18H26NO4P and a molecular weight of 351.38 g/mol. Its IUPAC name is [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate.

Molecular Properties

Compound Name[[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate
PubChem CID135011677
Molecular FormulaC18H26NO4P
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name[[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate
SMILESCCOP(=O)(OCC)ON=C(CC1=CCCCC1)c1ccccc1
InChIInChI=1S/C18H26NO4P/c1-3-21-24(20,22-4-2)23-19-18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h6,9-11,13-14H,3-5,7-8,12,15H2,1-2H3
InChIKeyHMIZVZQHYCGMFH-UHFFFAOYSA-N
XLogP5.48
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.38
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phoxim, O,O-diethyl phosphate
CID 9562484
Dimethyl (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonate
CID 209825
Phosphinic acid, (4,5-dihydro-3-phenyl-5-isoxazolyl)methyl-, methyl ester
CID 3079420
Ethyl hydrogen (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phosphonate
CID 3079422
Phosphonic acid, (3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl)-, dimethyl ester
CID 3079449
Diethyl ((diphenylmethylene)amino)methylphosphonate
CID 382180
3,5-Dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile, 4-ethoxy-7-phenyl-, 4-oxide
CID 26926
Phoxim, ethyl phosphonate
CID 6507160
Glyoxylonitrile, phenyl-, oxime, dimethyl phosphate
CID 6507251
Phoxim O,O-diisopropyl phosphate
CID 6507252
diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate
CID 5382083
(E)-N-methoxy-1-phenylpentan-1-imine
CID 12639724

Frequently Asked Questions

What is the IUPAC name of [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate?
The IUPAC name of [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate (CID 135011677) is [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate.
What is the SMILES notation for [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate?
The canonical SMILES for [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate is CCOP(=O)(OCC)ON=C(CC1=CCCCC1)c1ccccc1.
What is the InChIKey of [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate?
The InChIKey is HMIZVZQHYCGMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO4P/c1-3-21-24(20,22-4-2)23-19-18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h6,9-11,13-14H,3-5,7-8,12,15H2,1-2H3.
What are the key properties of [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate?
[[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate has a molecular weight of 351.38 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate is sourced from PubChem (CID 135011677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).