3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate

C26H33O6P — CID 155575600

IUPAC3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
SMILESC=C1Oc2cc(CCCCC)cc(OP(=O)(CCCOC(C)=O)OC)c2-c2cc(C)ccc21
InChIInChI=1S/C26H33O6P/c1-6-7-8-10-21-16-24-26(23-15-18(2)11-12-22(23)19(3)31-24)25(17-21)32-33(28,29-5)14-9-13-30-20(4)27/h11-12,15-17H,3,6-10,13-14H2,1-2,4-5H3
InChIKeyMYMXKAJSPFRCCU-UHFFFAOYSA-N
MW472.52 g/mol
LogP6.93
Rot. Bonds11

About 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate

3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate (PubChem CID 155575600) has the molecular formula C26H33O6P and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate.

Molecular Properties

Compound Name3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
PubChem CID155575600
Molecular FormulaC26H33O6P
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
SMILESC=C1Oc2cc(CCCCC)cc(OP(=O)(CCCOC(C)=O)OC)c2-c2cc(C)ccc21
InChIInChI=1S/C26H33O6P/c1-6-7-8-10-21-16-24-26(23-15-18(2)11-12-22(23)19(3)31-24)25(17-21)32-33(28,29-5)14-9-13-30-20(4)27/h11-12,15-17H,3,6-10,13-14H2,1-2,4-5H3
InChIKeyMYMXKAJSPFRCCU-UHFFFAOYSA-N
XLogP6.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate?
The IUPAC name of 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate (CID 155575600) is 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate.
What is the SMILES notation for 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate?
The canonical SMILES for 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate is C=C1Oc2cc(CCCCC)cc(OP(=O)(CCCOC(C)=O)OC)c2-c2cc(C)ccc21.
What is the InChIKey of 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate?
The InChIKey is MYMXKAJSPFRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33O6P/c1-6-7-8-10-21-16-24-26(23-15-18(2)11-12-22(23)19(3)31-24)25(17-21)32-33(28,29-5)14-9-13-30-20(4)27/h11-12,15-17H,3,6-10,13-14H2,1-2,4-5H3.
What are the key properties of 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate?
3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate has a molecular weight of 472.52 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate is sourced from PubChem (CID 155575600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).