3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene

C27H33O6P — CID 140978846

IUPAC3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene
SMILESO=P(COc1ccccc1)(OCCCOCc1ccccc1)OCCCOCc1ccccc1
InChIInChI=1S/C27H33O6P/c28-34(24-31-27-16-8-3-9-17-27,32-20-10-18-29-22-25-12-4-1-5-13-25)33-21-11-19-30-23-26-14-6-2-7-15-26/h1-9,12-17H,10-11,18-24H2
InChIKeyVRPKCKGMVQRWQV-UHFFFAOYSA-N
MW484.53 g/mol
LogP6.46
Rot. Bonds17

About 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene

3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene (PubChem CID 140978846) has the molecular formula C27H33O6P and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene.

Molecular Properties

Compound Name3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene
PubChem CID140978846
Molecular FormulaC27H33O6P
Molecular Weight484.53 g/mol
Exact Mass484.20
IUPAC Name3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene
SMILESO=P(COc1ccccc1)(OCCCOCc1ccccc1)OCCCOCc1ccccc1
InChIInChI=1S/C27H33O6P/c28-34(24-31-27-16-8-3-9-17-27,32-20-10-18-29-22-25-12-4-1-5-13-25)33-21-11-19-30-23-26-14-6-2-7-15-26/h1-9,12-17H,10-11,18-24H2
InChIKeyVRPKCKGMVQRWQV-UHFFFAOYSA-N
XLogP6.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,4-bis(2-phenoxyethoxymethyl)benzene
CID 19801574
1-[4-(3-phenylmethoxypropoxy)phenyl]ethanone
CID 21110216
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
benzyl bis(2-phenoxyethyl) phosphate
CID 159104458
[butoxy(phenoxymethyl)phosphoryl]methylbenzene
CID 140978848
2-(3-phenylmethoxypropoxy)acetaldehyde
CID 135080827
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825

Frequently Asked Questions

What is the IUPAC name of 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene?
The IUPAC name of 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene (CID 140978846) is 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene.
What is the SMILES notation for 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene?
The canonical SMILES for 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene is O=P(COc1ccccc1)(OCCCOCc1ccccc1)OCCCOCc1ccccc1.
What is the InChIKey of 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene?
The InChIKey is VRPKCKGMVQRWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O6P/c28-34(24-31-27-16-8-3-9-17-27,32-20-10-18-29-22-25-12-4-1-5-13-25)33-21-11-19-30-23-26-14-6-2-7-15-26/h1-9,12-17H,10-11,18-24H2.
What are the key properties of 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene?
3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene has a molecular weight of 484.53 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenoxymethyl(3-phenylmethoxypropoxy)phosphoryl]oxypropoxymethylbenzene is sourced from PubChem (CID 140978846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).