2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate

C22H26NO7P — CID 141471507

IUPAC2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate
SMILESCc1c(CNCCOP(=O)(O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C22H26NO7P/c1-12-16(11-23-9-10-29-31(26,27)28)30-21-14-6-7-15-13(5-4-8-22(15,2)3)18(14)20(25)19(24)17(12)21/h6-7,23H,4-5,8-11H2,1-3H3,(H2,26,27,28)
InChIKeyBKEACLRACCWEBR-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.45
Rot. Bonds6

About 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate

2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate (PubChem CID 141471507) has the molecular formula C22H26NO7P and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate
PubChem CID141471507
Molecular FormulaC22H26NO7P
Molecular Weight447.42 g/mol
Exact Mass447.14
IUPAC Name2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate
SMILESCc1c(CNCCOP(=O)(O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C22H26NO7P/c1-12-16(11-23-9-10-29-31(26,27)28)30-21-14-6-7-15-13(5-4-8-22(15,2)3)18(14)20(25)19(24)17(12)21/h6-7,23H,4-5,8-11H2,1-3H3,(H2,26,27,28)
InChIKeyBKEACLRACCWEBR-UHFFFAOYSA-N
XLogP3.45
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
CID 141471892
methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate
CID 141381059
1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
CID 141381053
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
CID 44624136
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601
2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 71481762
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 132582922

Frequently Asked Questions

What is the IUPAC name of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate (CID 141471507) is 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate is Cc1c(CNCCOP(=O)(O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate?
The InChIKey is BKEACLRACCWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO7P/c1-12-16(11-23-9-10-29-31(26,27)28)30-21-14-6-7-15-13(5-4-8-22(15,2)3)18(14)20(25)19(24)17(12)21/h6-7,23H,4-5,8-11H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate?
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate has a molecular weight of 447.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 141471507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).