1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate

C18H23O6P — CID 21023123

IUPAC1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate
SMILESCC(COP(=O)(O)OC(C)COc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H23O6P/c1-15(23-18-11-7-4-8-12-18)14-22-25(19,20)24-16(2)13-21-17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H,19,20)
InChIKeyYORYVRPFUUQJHJ-UHFFFAOYSA-N
MW366.35 g/mol
LogP4.05
Rot. Bonds10

About 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate

1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate (PubChem CID 21023123) has the molecular formula C18H23O6P and a molecular weight of 366.35 g/mol. Its IUPAC name is 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate.

Molecular Properties

Compound Name1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate
PubChem CID21023123
Molecular FormulaC18H23O6P
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Name1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate
SMILESCC(COP(=O)(O)OC(C)COc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H23O6P/c1-15(23-18-11-7-4-8-12-18)14-22-25(19,20)24-16(2)13-21-17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H,19,20)
InChIKeyYORYVRPFUUQJHJ-UHFFFAOYSA-N
XLogP4.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163
2-phenoxypropyl dihydrogen phosphate
CID 21023142
2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetic acid
CID 70618231
[3-[1-(3-phosphonophenoxy)propan-2-yloxy]phenyl]phosphonic acid
CID 135358391
4-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CID 22247669
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
(1-methoxy-3-phenoxypropan-2-yl) dihydrogen phosphate
CID 21023120
(2S)-2-methoxy-3-[4-[2-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 69422745
[4-[2-[4-(hydroxymethyl)phenoxy]propoxy]phenyl]methanol
CID 118229829
1-ethenoxypropan-2-yloxybenzene
CID 19808106
CID 142401703
CID 142401703
1-phenoxypropan-2-yl benzoate
CID 59854364

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate?
The IUPAC name of 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate (CID 21023123) is 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate.
What is the SMILES notation for 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate?
The canonical SMILES for 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate is CC(COP(=O)(O)OC(C)COc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate?
The InChIKey is YORYVRPFUUQJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O6P/c1-15(23-18-11-7-4-8-12-18)14-22-25(19,20)24-16(2)13-21-17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H,19,20).
What are the key properties of 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate?
1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate has a molecular weight of 366.35 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypropan-2-yl 2-phenoxypropyl hydrogen phosphate is sourced from PubChem (CID 21023123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).