[3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate

C33H31O5P — CID 139895712

IUPAC[3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)Pc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C33H31O5P/c1-21-18-25(33(3,4)5)19-22(2)29(21)32(36)39-28-17-16-26(37-30(34)23-12-8-6-9-13-23)20-27(28)38-31(35)24-14-10-7-11-15-24/h6-20,39H,1-5H3
InChIKeySVWNBKCSUBUGPB-UHFFFAOYSA-N
MW538.58 g/mol
LogP7.18
Rot. Bonds7

About [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate

[3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate (PubChem CID 139895712) has the molecular formula C33H31O5P and a molecular weight of 538.58 g/mol. Its IUPAC name is [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate
PubChem CID139895712
Molecular FormulaC33H31O5P
Molecular Weight538.58 g/mol
Exact Mass538.19
IUPAC Name[3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)Pc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C33H31O5P/c1-21-18-25(33(3,4)5)19-22(2)29(21)32(36)39-28-17-16-26(37-30(34)23-12-8-6-9-13-23)20-27(28)38-31(35)24-14-10-7-11-15-24/h6-20,39H,1-5H3
InChIKeySVWNBKCSUBUGPB-UHFFFAOYSA-N
XLogP7.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,4-bis(1-methoxyethoxy)phenyl]phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 18513930
[2,4-bis(2-methoxyethoxy)phenyl]phosphanyl-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 70015718
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2-methyl-4-propan-2-yloxyphenyl)phosphanylmethanone;hydride
CID 173244583
(4-tert-butyl-2,6-dimethylphenyl)-phenylphosphanylmethanone
CID 18514788
CID 70014778
CID 70014778
CID 70015545
CID 70015545
CID 70012958
CID 70012958
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(2-phenylphenyl)phosphanylmethanone;hydride
CID 173243309
lithium;(2,6-dimethylphenyl)-(2,4-diphenoxyphenyl)phosphanylmethanone;hydride
CID 173243461
CID 70014164
CID 70014164
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate?
The IUPAC name of [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate (CID 139895712) is [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate?
The canonical SMILES for [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate is Cc1cc(C(C)(C)C)cc(C)c1C(=O)Pc1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate?
The InChIKey is SVWNBKCSUBUGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31O5P/c1-21-18-25(33(3,4)5)19-22(2)29(21)32(36)39-28-17-16-26(37-30(34)23-12-8-6-9-13-23)20-27(28)38-31(35)24-14-10-7-11-15-24/h6-20,39H,1-5H3.
What are the key properties of [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate?
[3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate has a molecular weight of 538.58 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-(4-tert-butyl-2,6-dimethylbenzoyl)phosphanylphenyl] benzoate is sourced from PubChem (CID 139895712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).