dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate

C25H33O6P — CID 155575548

IUPACdimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate
SMILESC=C1Oc2cc(CCCCC)cc(OC(C)(C)OP(=O)(OC)OC)c2-c2cc(C)ccc21
InChIInChI=1S/C25H33O6P/c1-8-9-10-11-19-15-22-24(21-14-17(2)12-13-20(21)18(3)29-22)23(16-19)30-25(4,5)31-32(26,27-6)28-7/h12-16H,3,8-11H2,1-2,4-7H3
InChIKeySREUMFIPMBKQEF-UHFFFAOYSA-N
MW460.51 g/mol
LogP7.29
Rot. Bonds10

About dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate

dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate (PubChem CID 155575548) has the molecular formula C25H33O6P and a molecular weight of 460.51 g/mol. Its IUPAC name is dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate.

Molecular Properties

Compound Namedimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate
PubChem CID155575548
Molecular FormulaC25H33O6P
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Namedimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate
SMILESC=C1Oc2cc(CCCCC)cc(OC(C)(C)OP(=O)(OC)OC)c2-c2cc(C)ccc21
InChIInChI=1S/C25H33O6P/c1-8-9-10-11-19-15-22-24(21-14-17(2)12-13-20(21)18(3)29-22)23(16-19)30-25(4,5)31-32(26,27-6)28-7/h12-16H,3,8-11H2,1-2,4-7H3
InChIKeySREUMFIPMBKQEF-UHFFFAOYSA-N
XLogP7.29
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate
CID 155575501
benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane
CID 155575479
3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
CID 155575600
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
CID 155461252
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
CID 171600725
ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
CID 155461471
3-(2-methoxypropan-2-yloxy)-2-(3-methylphenyl)-5-pentylphenol
CID 155461207
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate?
The IUPAC name of dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate (CID 155575548) is dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate.
What is the SMILES notation for dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate?
The canonical SMILES for dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate is C=C1Oc2cc(CCCCC)cc(OC(C)(C)OP(=O)(OC)OC)c2-c2cc(C)ccc21.
What is the InChIKey of dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate?
The InChIKey is SREUMFIPMBKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33O6P/c1-8-9-10-11-19-15-22-24(21-14-17(2)12-13-20(21)18(3)29-22)23(16-19)30-25(4,5)31-32(26,27-6)28-7/h12-16H,3,8-11H2,1-2,4-7H3.
What are the key properties of dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate?
dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate has a molecular weight of 460.51 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate is sourced from PubChem (CID 155575548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).