1,2-dibutyl-3-dipropoxyphosphorylbenzene

C20H35O3P — CID 87672568

IUPAC1,2-dibutyl-3-dipropoxyphosphorylbenzene
SMILESCCCCc1cccc(P(=O)(OCCC)OCCC)c1CCCC
InChIInChI=1S/C20H35O3P/c1-5-9-12-18-13-11-15-20(19(18)14-10-6-2)24(21,22-16-7-3)23-17-8-4/h11,13,15H,5-10,12,14,16-17H2,1-4H3
InChIKeyIFNKBPHEQUPIPF-UHFFFAOYSA-N
MW354.47 g/mol
LogP6.04
Rot. Bonds13

About 1,2-dibutyl-3-dipropoxyphosphorylbenzene

1,2-dibutyl-3-dipropoxyphosphorylbenzene (PubChem CID 87672568) has the molecular formula C20H35O3P and a molecular weight of 354.47 g/mol. Its IUPAC name is 1,2-dibutyl-3-dipropoxyphosphorylbenzene.

Molecular Properties

Compound Name1,2-dibutyl-3-dipropoxyphosphorylbenzene
PubChem CID87672568
Molecular FormulaC20H35O3P
Molecular Weight354.47 g/mol
Exact Mass354.23
IUPAC Name1,2-dibutyl-3-dipropoxyphosphorylbenzene
SMILESCCCCc1cccc(P(=O)(OCCC)OCCC)c1CCCC
InChIInChI=1S/C20H35O3P/c1-5-9-12-18-13-11-15-20(19(18)14-10-6-2)24(21,22-16-7-3)23-17-8-4/h11,13,15H,5-10,12,14,16-17H2,1-4H3
InChIKeyIFNKBPHEQUPIPF-UHFFFAOYSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dipropoxyphosphoryl-2,3-diethylbenzene
CID 87672620
1-bis(2-propylphenoxy)phosphoryl-2,3-dibutylbenzene
CID 87672742
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370
butoxy-(2,3-dipropylphenyl)phosphinic acid
CID 87674111
1,2,3-tributylbenzene;hydrate
CID 172716323
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1,3-dibutyl-2-ethylbenzene
CID 22713046
(2,3-dibutylphenyl)-propoxyphosphane
CID 69050781
1-butyl-2-[(2-butylphenoxy)-(2-butylphenyl)phosphoryl]oxybenzene
CID 141046812
(2,3-dibutylphenyl)phosphane
CID 19901991
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-3-dipropoxyphosphorylbenzene?
The IUPAC name of 1,2-dibutyl-3-dipropoxyphosphorylbenzene (CID 87672568) is 1,2-dibutyl-3-dipropoxyphosphorylbenzene.
What is the SMILES notation for 1,2-dibutyl-3-dipropoxyphosphorylbenzene?
The canonical SMILES for 1,2-dibutyl-3-dipropoxyphosphorylbenzene is CCCCc1cccc(P(=O)(OCCC)OCCC)c1CCCC.
What is the InChIKey of 1,2-dibutyl-3-dipropoxyphosphorylbenzene?
The InChIKey is IFNKBPHEQUPIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O3P/c1-5-9-12-18-13-11-15-20(19(18)14-10-6-2)24(21,22-16-7-3)23-17-8-4/h11,13,15H,5-10,12,14,16-17H2,1-4H3.
What are the key properties of 1,2-dibutyl-3-dipropoxyphosphorylbenzene?
1,2-dibutyl-3-dipropoxyphosphorylbenzene has a molecular weight of 354.47 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-3-dipropoxyphosphorylbenzene is sourced from PubChem (CID 87672568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).