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

C23H29O6P — CID 155575501

IUPAC2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate
SMILESC=C1Oc2cc(CCCCC)cc(OC(C)(C)OP(=O)(O)O)c2-c2cc(C)ccc21
InChIInChI=1S/C23H29O6P/c1-6-7-8-9-17-13-20-22(19-12-15(2)10-11-18(19)16(3)27-20)21(14-17)28-23(4,5)29-30(24,25)26/h10-14H,3,6-9H2,1-2,4-5H3,(H2,24,25,26)
InChIKeyTWTCKPQMSVGVCA-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.98
Rot. Bonds8

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

2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate (PubChem CID 155575501) has the molecular formula C23H29O6P and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate
PubChem CID155575501
Molecular FormulaC23H29O6P
Molecular Weight432.45 g/mol
Exact Mass432.17
IUPAC Name2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate
SMILESC=C1Oc2cc(CCCCC)cc(OC(C)(C)OP(=O)(O)O)c2-c2cc(C)ccc21
InChIInChI=1S/C23H29O6P/c1-6-7-8-9-17-13-20-22(19-12-15(2)10-11-18(19)16(3)27-20)21(14-17)28-23(4,5)29-30(24,25)26/h10-14H,3,6-9H2,1-2,4-5H3,(H2,24,25,26)
InChIKeyTWTCKPQMSVGVCA-UHFFFAOYSA-N
XLogP5.98
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate?
The IUPAC name of 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate (CID 155575501) is 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate.
What is the SMILES notation for 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate?
The canonical SMILES for 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate is C=C1Oc2cc(CCCCC)cc(OC(C)(C)OP(=O)(O)O)c2-c2cc(C)ccc21.
What is the InChIKey of 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate?
The InChIKey is TWTCKPQMSVGVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29O6P/c1-6-7-8-9-17-13-20-22(19-12-15(2)10-11-18(19)16(3)27-20)21(14-17)28-23(4,5)29-30(24,25)26/h10-14H,3,6-9H2,1-2,4-5H3,(H2,24,25,26).
What are the key properties of 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate?
2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate has a molecular weight of 432.45 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methyl-6-methylidene-3-pentylbenzo[c]chromen-1-yl)oxypropan-2-yl dihydrogen phosphate is sourced from PubChem (CID 155575501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).