benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane

C28H31O3P — CID 155575479

IUPACbenzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane
SMILESC=C1Oc2cc(CCCCC)cc(OP(Cc3ccccc3)OC)c2-c2cc(C)ccc21
InChIInChI=1S/C28H31O3P/c1-5-6-8-13-23-17-26-28(25-16-20(2)14-15-24(25)21(3)30-26)27(18-23)31-32(29-4)19-22-11-9-7-10-12-22/h7,9-12,14-18H,3,5-6,8,13,19H2,1-2,4H3
InChIKeyYODCXFGZSXIBGU-UHFFFAOYSA-N
MW446.53 g/mol
LogP8.30
Rot. Bonds9

About benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane

benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane (PubChem CID 155575479) has the molecular formula C28H31O3P and a molecular weight of 446.53 g/mol. Its IUPAC name is benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane.

Molecular Properties

Compound Namebenzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane
PubChem CID155575479
Molecular FormulaC28H31O3P
Molecular Weight446.53 g/mol
Exact Mass446.20
IUPAC Namebenzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane
SMILESC=C1Oc2cc(CCCCC)cc(OP(Cc3ccccc3)OC)c2-c2cc(C)ccc21
InChIInChI=1S/C28H31O3P/c1-5-6-8-13-23-17-26-28(25-16-20(2)14-15-24(25)21(3)30-26)27(18-23)31-32(29-4)19-22-11-9-7-10-12-22/h7,9-12,14-18H,3,5-6,8,13,19H2,1-2,4H3
InChIKeyYODCXFGZSXIBGU-UHFFFAOYSA-N
XLogP8.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl phosphate
CID 155575548
2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate
CID 155575501
3-[methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphoryl]propyl acetate
CID 155575600
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
CID 171600725
1-(ethoxymethoxy)-9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromene
CID 155461252
1-hydroxy-9-methyl-6-methylidene-3-propylbenzo[c]chromene-2-carboxylic acid
CID 130436914
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
1,3-bis[[methoxy(methyl)phosphoryl]oxy]-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 164848716
ethyl [9-methyl-6-methylidene-3-(2-methyloctan-2-yl)benzo[c]chromen-1-yl]oxymethyl carbonate
CID 155461471
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
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 benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane?
The IUPAC name of benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane (CID 155575479) is benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane.
What is the SMILES notation for benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane?
The canonical SMILES for benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane is C=C1Oc2cc(CCCCC)cc(OP(Cc3ccccc3)OC)c2-c2cc(C)ccc21.
What is the InChIKey of benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane?
The InChIKey is YODCXFGZSXIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31O3P/c1-5-6-8-13-23-17-26-28(25-16-20(2)14-15-24(25)21(3)30-26)27(18-23)31-32(29-4)19-22-11-9-7-10-12-22/h7,9-12,14-18H,3,5-6,8,13,19H2,1-2,4H3.
What are the key properties of benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane?
benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane has a molecular weight of 446.53 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methoxy-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxyphosphane is sourced from PubChem (CID 155575479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).