1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid

C22H25O5P — CID 174902871

IUPAC1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid
SMILESC=Cc1ccccc1CC.O=P(O)(O)O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C10H12.H3O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-9-7-5-6-8-10(9)4-2;1-5(2,3)4/h1-10H;3,5-8H,1,4H2,2H3;(H3,1,2,3,4)
InChIKeyZWQUAYYLMUEWOT-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.44
Rot. Bonds4

About 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid

1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid (PubChem CID 174902871) has the molecular formula C22H25O5P and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid.

Molecular Properties

Compound Name1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid
PubChem CID174902871
Molecular FormulaC22H25O5P
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid
SMILESC=Cc1ccccc1CC.O=P(O)(O)O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C10H12.H3O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-9-7-5-6-8-10(9)4-2;1-5(2,3)4/h1-10H;3,5-8H,1,4H2,2H3;(H3,1,2,3,4)
InChIKeyZWQUAYYLMUEWOT-UHFFFAOYSA-N
XLogP5.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
benzene;1-ethenyl-2-(2-ethenylphenoxy)benzene;phosphoric acid
CID 174842663
1-ethenyl-2-ethylbenzene;1-triphenoxysilylpropan-1-amine
CID 68584542
ethane-1,2-diol;phenoxybenzene;phosphoric acid
CID 175293363
ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane
CID 145463333
1-ethenyl-2-ethylbenzene;methyl 2-methylprop-2-enoate
CID 174879691
1-ethenyl-2-ethylbenzene;4-ethenylpyridine
CID 175575615
phosphoric acid;prop-2-enoxybenzene
CID 66665136
acetic acid;1-butyl-2-ethenylbenzene
CID 174903313
1-[di(propan-2-yloxy)phosphorylmethyl]-2-ethenylbenzene
CID 87506474
phenoxybenzene;prop-2-enoic acid
CID 66735010

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid?
The IUPAC name of 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid (CID 174902871) is 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid.
What is the SMILES notation for 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid?
The canonical SMILES for 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid is C=Cc1ccccc1CC.O=P(O)(O)O.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid?
The InChIKey is ZWQUAYYLMUEWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C10H12.H3O4P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-9-7-5-6-8-10(9)4-2;1-5(2,3)4/h1-10H;3,5-8H,1,4H2,2H3;(H3,1,2,3,4).
What are the key properties of 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid?
1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid has a molecular weight of 400.41 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-ethylbenzene;phenoxybenzene;phosphoric acid is sourced from PubChem (CID 174902871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).