[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate

C21H32NO4P — CID 56971210

IUPAC[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate
SMILESC=C[C@@H]1CCCC[C@H]1/C(CCc1ccccc1)=N/OP(=O)(OCC)OCC
InChIInChI=1S/C21H32NO4P/c1-4-19-14-10-11-15-20(19)21(17-16-18-12-8-7-9-13-18)22-26-27(23,24-5-2)25-6-3/h4,7-9,12-13,19-20H,1,5-6,10-11,14-17H2,2-3H3/b22-21+/t19-,20-/m1/s1
InChIKeySCODLYKUWMEDQF-MRLDMXRXSA-N
MW393.46 g/mol
LogP6.17
Rot. Bonds11

About [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate

[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate (PubChem CID 56971210) has the molecular formula C21H32NO4P and a molecular weight of 393.46 g/mol. Its IUPAC name is [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate.

Molecular Properties

Compound Name[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate
PubChem CID56971210
Molecular FormulaC21H32NO4P
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate
SMILESC=C[C@@H]1CCCC[C@H]1/C(CCc1ccccc1)=N/OP(=O)(OCC)OCC
InChIInChI=1S/C21H32NO4P/c1-4-19-14-10-11-15-20(19)21(17-16-18-12-8-7-9-13-18)22-26-27(23,24-5-2)25-6-3/h4,7-9,12-13,19-20H,1,5-6,10-11,14-17H2,2-3H3/b22-21+/t19-,20-/m1/s1
InChIKeySCODLYKUWMEDQF-MRLDMXRXSA-N
XLogP6.17
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 56.17
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

diethyl [(Z)-1-(3-methylphenyl)ethylideneamino] phosphate
CID 5382083
diethyl [(Z)-1-[2-(trifluoromethyl)phenyl]ethylideneamino] phosphate
CID 5382091
diethyl [(E)-(2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] phosphate
CID 24950500
diethyl [(E)-1-phenylpent-4-enylideneamino] phosphate
CID 24950663
diethyl [(Z)-1-naphthalen-2-ylpent-4-enylideneamino] phosphate
CID 102032189
[[2-(Cyclohexen-1-yl)-1-phenylethylidene]amino] diethyl phosphate
CID 135011677
diethyl [(Z)-(2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] phosphate
CID 135079950
diethyl [(Z)-[(1E)-1-phenylhepta-1,6-dien-3-ylidene]amino] phosphate
CID 176423135
[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-(4-methylphenyl)propylidene]amino] diethyl phosphate
CID 176424386
[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-naphthalen-2-ylpropylidene]amino] diethyl phosphate
CID 176424387
diethyl [(E)-1-(4-methylphenyl)pent-4-enylideneamino] phosphate
CID 176431173
[(2Z)-2-(diethoxyphosphorylhydrazinylidene)-3-phenylbutyl]benzene
CID 177850494

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate?
The IUPAC name of [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate (CID 56971210) is [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate.
What is the SMILES notation for [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate?
The canonical SMILES for [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate is C=C[C@@H]1CCCC[C@H]1/C(CCc1ccccc1)=N/OP(=O)(OCC)OCC.
What is the InChIKey of [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate?
The InChIKey is SCODLYKUWMEDQF-MRLDMXRXSA-N. The full InChI is InChI=1S/C21H32NO4P/c1-4-19-14-10-11-15-20(19)21(17-16-18-12-8-7-9-13-18)22-26-27(23,24-5-2)25-6-3/h4,7-9,12-13,19-20H,1,5-6,10-11,14-17H2,2-3H3/b22-21+/t19-,20-/m1/s1.
What are the key properties of [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate?
[(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate has a molecular weight of 393.46 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(1R,2S)-2-ethenylcyclohexyl]-3-phenylpropylidene]amino] diethyl phosphate is sourced from PubChem (CID 56971210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).