[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate

C61H86N2O6 — CID 139908339

IUPAC[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H86N2O6/c1-9-17-21-46(13-5)42-62(43-47(14-6)22-18-10-2)54-33-25-52(26-34-54)60(66)68-56-37-29-50(30-38-56)58(64)41-59(65)51-31-39-57(40-32-51)69-61(67)53-27-35-55(36-28-53)63(44-48(15-7)23-19-11-3)45-49(16-8)24-20-12-4/h25-40,46-49H,9-24,41-45H2,1-8H3
InChIKeyJEMGSILQBAAUNQ-UHFFFAOYSA-N
MW943.37 g/mol
LogP16.06
Rot. Bonds34

About [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate

[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate (PubChem CID 139908339) has the molecular formula C61H86N2O6 and a molecular weight of 943.37 g/mol. Its IUPAC name is [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate.

Molecular Properties

Compound Name[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
PubChem CID139908339
Molecular FormulaC61H86N2O6
Molecular Weight943.37 g/mol
Exact Mass942.65
IUPAC Name[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C61H86N2O6/c1-9-17-21-46(13-5)42-62(43-47(14-6)22-18-10-2)54-33-25-52(26-34-54)60(66)68-56-37-29-50(30-38-56)58(64)41-59(65)51-31-39-57(40-32-51)69-61(67)53-27-35-55(36-28-53)63(44-48(15-7)23-19-11-3)45-49(16-8)24-20-12-4/h25-40,46-49H,9-24,41-45H2,1-8H3
InChIKeyJEMGSILQBAAUNQ-UHFFFAOYSA-N
XLogP16.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.37
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate
CID 54198861
[4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate
CID 139908378
[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
CID 139908386
[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate
CID 139908356
4-ethoxy-N,N-bis(2-ethylhexyl)aniline
CID 59373143
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
(4-pentanoylphenyl) benzoate
CID 175812207
[4-(diethylamino)phenyl] benzoate
CID 67071301
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
(4-methylphenyl) N,N-bis(2-ethylhexyl)carbamate
CID 101477311
4-(dimethylamino)-N-(2-ethylhexyl)benzamide
CID 60520434
N-(2-ethylhexyl)-4-[ethylsulfonyl(methyl)amino]benzamide
CID 133229169

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate?
The IUPAC name of [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate (CID 139908339) is [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate.
What is the SMILES notation for [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate?
The canonical SMILES for [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate is CCCCC(CC)CN(CC(CC)CCCC)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CC(CC)CCCC)CC(CC)CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate?
The InChIKey is JEMGSILQBAAUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H86N2O6/c1-9-17-21-46(13-5)42-62(43-47(14-6)22-18-10-2)54-33-25-52(26-34-54)60(66)68-56-37-29-50(30-38-56)58(64)41-59(65)51-31-39-57(40-32-51)69-61(67)53-27-35-55(36-28-53)63(44-48(15-7)23-19-11-3)45-49(16-8)24-20-12-4/h25-40,46-49H,9-24,41-45H2,1-8H3.
What are the key properties of [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate?
[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate has a molecular weight of 943.37 g/mol, XLogP of 16.06, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate is sourced from PubChem (CID 139908339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).