1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene

C20H26ClO3P — CID 20561902

IUPAC1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene
SMILESCCCCOc1cccc(P(=O)(Cl)c2cccc(OCCCC)c2)c1
InChIInChI=1S/C20H26ClO3P/c1-3-5-13-23-17-9-7-11-19(15-17)25(21,22)20-12-8-10-18(16-20)24-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyYBHVCGKQTSXMAF-UHFFFAOYSA-N
MW380.85 g/mol
LogP5.51
Rot. Bonds10

About 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene

1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene (PubChem CID 20561902) has the molecular formula C20H26ClO3P and a molecular weight of 380.85 g/mol. Its IUPAC name is 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene.

Molecular Properties

Compound Name1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene
PubChem CID20561902
Molecular FormulaC20H26ClO3P
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Name1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene
SMILESCCCCOc1cccc(P(=O)(Cl)c2cccc(OCCCC)c2)c1
InChIInChI=1S/C20H26ClO3P/c1-3-5-13-23-17-9-7-11-19(15-17)25(21,22)20-12-8-10-18(16-20)24-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyYBHVCGKQTSXMAF-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.85
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,3-dihexadecoxybenzene
CID 12686834
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
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CID 91380350
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
2-(3-butoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 4733178
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
potassium (3-butoxyphenyl)-trifluoroboranuide
CID 63678259
CID 68586538
CID 68586538
1-diphenylphosphoryl-3-ethoxybenzene
CID 148706452
1-(3-butoxyphenyl)butan-2-one
CID 82161239

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene?
The IUPAC name of 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene (CID 20561902) is 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene.
What is the SMILES notation for 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene?
The canonical SMILES for 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene is CCCCOc1cccc(P(=O)(Cl)c2cccc(OCCCC)c2)c1.
What is the InChIKey of 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene?
The InChIKey is YBHVCGKQTSXMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClO3P/c1-3-5-13-23-17-9-7-11-19(15-17)25(21,22)20-12-8-10-18(16-20)24-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3.
What are the key properties of 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene?
1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene has a molecular weight of 380.85 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene is sourced from PubChem (CID 20561902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).