methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate

C33H41O4P — CID 20673819

IUPACmethyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OP2Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)-c3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C33H41O4P/c1-31(2,3)22-19-24-23-13-11-12-14-28(23)38(37-30(24)26(20-22)33(7,8)9)36-27-16-15-21(18-29(34)35-10)17-25(27)32(4,5)6/h11-17,19-20H,18H2,1-10H3
InChIKeyPNPSKYCNASKGJZ-UHFFFAOYSA-N
MW532.66 g/mol
LogP8.37
Rot. Bonds4

About methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate

methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate (PubChem CID 20673819) has the molecular formula C33H41O4P and a molecular weight of 532.66 g/mol. Its IUPAC name is methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate
PubChem CID20673819
Molecular FormulaC33H41O4P
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Namemethyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OP2Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)-c3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C33H41O4P/c1-31(2,3)22-19-24-23-13-11-12-14-28(23)38(37-30(24)26(20-22)33(7,8)9)36-27-16-15-21(18-29(34)35-10)17-25(27)32(4,5)6/h11-17,19-20H,18H2,1-10H3
InChIKeyPNPSKYCNASKGJZ-UHFFFAOYSA-N
XLogP8.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate with MolForge

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Related Compounds

(2,4-ditert-butylphenyl) 4-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methylbenzoate
CID 70555095
6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3,5-ditert-butylphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(3-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;6-(4-benzo[c][2,1]benzoxaphosphinin-6-yloxyphenoxy)benzo[c][2,1]benzoxaphosphinine;2,4-ditert-butyl-6-[2-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine;4-methyl-6-[2-(4-methylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenoxy]benzo[c][1,2]benzoxaphosphinine
CID 160922561
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine
CID 165162022
2-(3-tert-butyl-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847423
benzyl 2-(2,4,8,10-tetratert-butyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyacetate
CID 21199614
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
CID 82554235
dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
CID 67076719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate?
The IUPAC name of methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate (CID 20673819) is methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate is COC(=O)Cc1ccc(OP2Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)-c3ccccc32)c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate?
The InChIKey is PNPSKYCNASKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41O4P/c1-31(2,3)22-19-24-23-13-11-12-14-28(23)38(37-30(24)26(20-22)33(7,8)9)36-27-16-15-21(18-29(34)35-10)17-25(27)32(4,5)6/h11-17,19-20H,18H2,1-10H3.
What are the key properties of methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate?
methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate has a molecular weight of 532.66 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-tert-butyl-4-(2,4-ditert-butylbenzo[c][1,2]benzoxaphosphinin-6-yl)oxyphenyl]acetate is sourced from PubChem (CID 20673819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).