2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol

C30H48NO4P — CID 54424774

IUPAC2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol
SMILESCCCCCc1ccc(N(CP(=O)(OCC)OCC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C30H48NO4P/c1-10-13-14-15-23-16-18-24(19-17-23)31(22-36(33,34-11-2)35-12-3)25-20-26(29(4,5)6)28(32)27(21-25)30(7,8)9/h16-21,32H,10-15,22H2,1-9H3
InChIKeyWDHTWXXIFUWCEN-UHFFFAOYSA-N
MW517.69 g/mol
LogP9.08
Rot. Bonds12

About 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol

2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol (PubChem CID 54424774) has the molecular formula C30H48NO4P and a molecular weight of 517.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol
PubChem CID54424774
Molecular FormulaC30H48NO4P
Molecular Weight517.69 g/mol
Exact Mass517.33
IUPAC Name2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol
SMILESCCCCCc1ccc(N(CP(=O)(OCC)OCC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C30H48NO4P/c1-10-13-14-15-23-16-18-24(19-17-23)31(22-36(33,34-11-2)35-12-3)25-20-26(29(4,5)6)28(32)27(21-25)30(7,8)9/h16-21,32H,10-15,22H2,1-9H3
InChIKeyWDHTWXXIFUWCEN-UHFFFAOYSA-N
XLogP9.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[bis(4-nonylphenoxy)phosphorylmethyl]-2,6-ditert-butylphenol
CID 10996113
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
2,6-ditert-butyl-4-[2-[ethoxy(ethyl)phosphoryl]oxyethyl]phenol
CID 174446624
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
4-butyl-2,6-ditert-butylphenol
CID 158079570
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol
CID 54354072
2-tert-butyl-4-pentylphenol
CID 19933254
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-pentylpropanehydrazide
CID 139821998

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol (CID 54424774) is 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol is CCCCCc1ccc(N(CP(=O)(OCC)OCC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol?
The InChIKey is WDHTWXXIFUWCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48NO4P/c1-10-13-14-15-23-16-18-24(19-17-23)31(22-36(33,34-11-2)35-12-3)25-20-26(29(4,5)6)28(32)27(21-25)30(7,8)9/h16-21,32H,10-15,22H2,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol?
2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol has a molecular weight of 517.69 g/mol, XLogP of 9.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[N-(diethoxyphosphorylmethyl)-4-pentylanilino]phenol is sourced from PubChem (CID 54424774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).