(4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate

C19H21O5P — CID 70543978

IUPAC(4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate
SMILESCCCCc1ccc(OP(=O)(O)Oc2cccc3c2CCC3=O)cc1
InChIInChI=1S/C19H21O5P/c1-2-3-5-14-8-10-15(11-9-14)23-25(21,22)24-19-7-4-6-16-17(19)12-13-18(16)20/h4,6-11H,2-3,5,12-13H2,1H3,(H,21,22)
InChIKeySEFRMSUOQWRXLH-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.72
Rot. Bonds7

About (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate

(4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate (PubChem CID 70543978) has the molecular formula C19H21O5P and a molecular weight of 360.35 g/mol. Its IUPAC name is (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate.

Molecular Properties

Compound Name(4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate
PubChem CID70543978
Molecular FormulaC19H21O5P
Molecular Weight360.35 g/mol
Exact Mass360.11
IUPAC Name(4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate
SMILESCCCCc1ccc(OP(=O)(O)Oc2cccc3c2CCC3=O)cc1
InChIInChI=1S/C19H21O5P/c1-2-3-5-14-8-10-15(11-9-14)23-25(21,22)24-19-7-4-6-16-17(19)12-13-18(16)20/h4,6-11H,2-3,5,12-13H2,1H3,(H,21,22)
InChIKeySEFRMSUOQWRXLH-UHFFFAOYSA-N
XLogP4.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
4-[(4-hexylsulfanylphenyl)sulfanyl-hydroxyphosphinothioyl]oxy-2,3-dihydroinden-1-one
CID 57123369
4-[(4-ethylphenyl)methoxy]-2,3-dihydroinden-1-one
CID 63090320
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
(2-phenyl-4-propylphenyl) (4-propylphenyl) hydrogen phosphate
CID 139830471
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
CID 171819425
tris(4-hexadecylphenyl) phosphate
CID 139663142
4-[[4-(5-butylpyridine-2-carbonyl)morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 74224455
N-cyclohexyl-2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetamide
CID 41402250
[4-(4-butylphenyl)phenyl]-phenoxyphosphinic acid
CID 141245968

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate?
The IUPAC name of (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate (CID 70543978) is (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate.
What is the SMILES notation for (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate?
The canonical SMILES for (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate is CCCCc1ccc(OP(=O)(O)Oc2cccc3c2CCC3=O)cc1.
What is the InChIKey of (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate?
The InChIKey is SEFRMSUOQWRXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21O5P/c1-2-3-5-14-8-10-15(11-9-14)23-25(21,22)24-19-7-4-6-16-17(19)12-13-18(16)20/h4,6-11H,2-3,5,12-13H2,1H3,(H,21,22).
What are the key properties of (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate?
(4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate has a molecular weight of 360.35 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) (1-oxo-2,3-dihydroinden-4-yl) hydrogen phosphate is sourced from PubChem (CID 70543978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).