[2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate

C29H39N2O6P — CID 15409180

IUPAC[2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H39N2O6P/c1-23(2)31(24(3)4)38(36-21-13-19-30)35-20-12-11-18-27(37-29(33)26-16-9-6-10-17-26)22-34-28(32)25-14-7-5-8-15-25/h5-10,14-17,23-24,27H,11-13,18,20-22H2,1-4H3
InChIKeyOGUMMPYKECIGIW-UHFFFAOYSA-N
MW542.61 g/mol
LogP6.53
Rot. Bonds17

About [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate

[2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate (PubChem CID 15409180) has the molecular formula C29H39N2O6P and a molecular weight of 542.61 g/mol. Its IUPAC name is [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate
PubChem CID15409180
Molecular FormulaC29H39N2O6P
Molecular Weight542.61 g/mol
Exact Mass542.25
IUPAC Name[2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H39N2O6P/c1-23(2)31(24(3)4)38(36-21-13-19-30)35-20-12-11-18-27(37-29(33)26-16-9-6-10-17-26)22-34-28(32)25-14-7-5-8-15-25/h5-10,14-17,23-24,27H,11-13,18,20-22H2,1-4H3
InChIKeyOGUMMPYKECIGIW-UHFFFAOYSA-N
XLogP6.53
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(4R,5R)-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-6,6-bis(trifluoromethyl)dithian-4-yl] benzoate
CID 164565333
[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
CID 139092936
Niosh/DO8770200
CID 24835689
Bz(-3)[Bz(-4)][Bz(-6)]Man2F(a)-O-P(OCH2CH2CN)N(iPr)2
CID 177623251
Methyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
CID 10109468
Benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate
CID 18439221
Diethyl 5-[[[[bis(1-methylethyl)amino](2-cyanoethoxy)phosphino]oxy]methyl]-1,3-benzenedicarboxylate
CID 21904440
CID 57811168
CID 57811168
2-[1-Deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate
CID 58566917
[3-Deuterio-2-[1-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yloxy]propyl] benzoate
CID 58566918
[3-[2-Cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethyl-5-methyloxan-4-yl] benzoate
CID 58590269
Ethyl 4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]benzoate
CID 58721659

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate?
The IUPAC name of [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate (CID 15409180) is [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate?
The canonical SMILES for [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate is CC(C)N(C(C)C)P(OCCC#N)OCCCCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate?
The InChIKey is OGUMMPYKECIGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N2O6P/c1-23(2)31(24(3)4)38(36-21-13-19-30)35-20-12-11-18-27(37-29(33)26-16-9-6-10-17-26)22-34-28(32)25-14-7-5-8-15-25/h5-10,14-17,23-24,27H,11-13,18,20-22H2,1-4H3.
What are the key properties of [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate?
[2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate has a molecular weight of 542.61 g/mol, XLogP of 6.53, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl] benzoate is sourced from PubChem (CID 15409180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).