1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate

C20H32NO7P — CID 130380983

IUPAC1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(C)OP(=O)(O)O
InChIInChI=1S/C20H32NO7P/c1-15(2)9-7-5-6-8-10-20(22)21-14-17-11-12-18(19(13-17)26-4)27-16(3)28-29(23,24)25/h7,9,11-13,15-16H,5-6,8,10,14H2,1-4H3,(H,21,22)(H2,23,24,25)/b9-7+
InChIKeyAJARTOYWMJFGEF-VQHVLOKHSA-N
MW429.45 g/mol
LogP3.92
Rot. Bonds13

About 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate

1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate (PubChem CID 130380983) has the molecular formula C20H32NO7P and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
PubChem CID130380983
Molecular FormulaC20H32NO7P
Molecular Weight429.45 g/mol
Exact Mass429.19
IUPAC Name1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(C)OP(=O)(O)O
InChIInChI=1S/C20H32NO7P/c1-15(2)9-7-5-6-8-10-20(22)21-14-17-11-12-18(19(13-17)26-4)27-16(3)28-29(23,24)25/h7,9,11-13,15-16H,5-6,8,10,14H2,1-4H3,(H,21,22)(H2,23,24,25)/b9-7+
InChIKeyAJARTOYWMJFGEF-VQHVLOKHSA-N
XLogP3.92
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 145358648
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate?
The IUPAC name of 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate (CID 130380983) is 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(C)OP(=O)(O)O.
What is the InChIKey of 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate?
The InChIKey is AJARTOYWMJFGEF-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H32NO7P/c1-15(2)9-7-5-6-8-10-20(22)21-14-17-11-12-18(19(13-17)26-4)27-16(3)28-29(23,24)25/h7,9,11-13,15-16H,5-6,8,10,14H2,1-4H3,(H,21,22)(H2,23,24,25)/b9-7+.
What are the key properties of 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate?
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate has a molecular weight of 429.45 g/mol, XLogP of 3.92, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 130380983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).