4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole

C35H39O7P — CID 138643540

IUPAC4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole
SMILESCCCCP1COc2cccc(-c3c(OC)c(-c4cc(OC)cc(OC)c4)cc(-c4cc(OC)cc(OC)c4)c3OC)c21
InChIInChI=1S/C35H39O7P/c1-8-9-13-43-21-42-31-12-10-11-28(35(31)43)32-33(40-6)29(22-14-24(36-2)18-25(15-22)37-3)20-30(34(32)41-7)23-16-26(38-4)19-27(17-23)39-5/h10-12,14-20H,8-9,13,21H2,1-7H3
InChIKeyMAQRNUHIUAUEMF-UHFFFAOYSA-N
MW602.66 g/mol
LogP8.00
Rot. Bonds12

About 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole

4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole (PubChem CID 138643540) has the molecular formula C35H39O7P and a molecular weight of 602.66 g/mol. Its IUPAC name is 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole
PubChem CID138643540
Molecular FormulaC35H39O7P
Molecular Weight602.66 g/mol
Exact Mass602.24
IUPAC Name4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole
SMILESCCCCP1COc2cccc(-c3c(OC)c(-c4cc(OC)cc(OC)c4)cc(-c4cc(OC)cc(OC)c4)c3OC)c21
InChIInChI=1S/C35H39O7P/c1-8-9-13-43-21-42-31-12-10-11-28(35(31)43)32-33(40-6)29(22-14-24(36-2)18-25(15-22)37-3)20-30(34(32)41-7)23-16-26(38-4)19-27(17-23)39-5/h10-12,14-20H,8-9,13,21H2,1-7H3
InChIKeyMAQRNUHIUAUEMF-UHFFFAOYSA-N
XLogP8.00
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole?
The IUPAC name of 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole (CID 138643540) is 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole.
What is the SMILES notation for 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole?
The canonical SMILES for 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole is CCCCP1COc2cccc(-c3c(OC)c(-c4cc(OC)cc(OC)c4)cc(-c4cc(OC)cc(OC)c4)c3OC)c21.
What is the InChIKey of 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole?
The InChIKey is MAQRNUHIUAUEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39O7P/c1-8-9-13-43-21-42-31-12-10-11-28(35(31)43)32-33(40-6)29(22-14-24(36-2)18-25(15-22)37-3)20-30(34(32)41-7)23-16-26(38-4)19-27(17-23)39-5/h10-12,14-20H,8-9,13,21H2,1-7H3.
What are the key properties of 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole?
4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole has a molecular weight of 602.66 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3,5-dimethoxyphenyl)-2,6-dimethoxyphenyl]-3-butyl-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 138643540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).