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

C49H62N2O6 — CID 139908356

IUPAC[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate
SMILESCC(C)CCN(CCC(C)C)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CCC(C)C)CCC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H62N2O6/c1-34(2)25-29-50(30-26-35(3)4)42-17-9-40(10-18-42)48(54)56-44-21-13-38(14-22-44)46(52)33-47(53)39-15-23-45(24-16-39)57-49(55)41-11-19-43(20-12-41)51(31-27-36(5)6)32-28-37(7)8/h9-24,34-37H,25-33H2,1-8H3
InChIKeyKYKUKIJMQMXMGL-UHFFFAOYSA-N
MW775.04 g/mol
LogP11.38
Rot. Bonds22

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

[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate (PubChem CID 139908356) has the molecular formula C49H62N2O6 and a molecular weight of 775.04 g/mol. Its IUPAC name is [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate.

Molecular Properties

Compound Name[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate
PubChem CID139908356
Molecular FormulaC49H62N2O6
Molecular Weight775.04 g/mol
Exact Mass774.46
IUPAC Name[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate
SMILESCC(C)CCN(CCC(C)C)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CCC(C)C)CCC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C49H62N2O6/c1-34(2)25-29-50(30-26-35(3)4)42-17-9-40(10-18-42)48(54)56-44-21-13-38(14-22-44)46(52)33-47(53)39-15-23-45(24-16-39)57-49(55)41-11-19-43(20-12-41)51(31-27-36(5)6)32-28-37(7)8/h9-24,34-37H,25-33H2,1-8H3
InChIKeyKYKUKIJMQMXMGL-UHFFFAOYSA-N
XLogP11.38
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.04
LogP ≤ 511.38
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-[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(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
CID 139908339
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
[4-(diethylamino)phenyl] benzoate
CID 67071301
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
4-[bis(3-methylbutyl)amino]phenol
CID 57012672
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate?
The IUPAC name of [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate (CID 139908356) is [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate.
What is the SMILES notation for [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate?
The canonical SMILES for [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate is CC(C)CCN(CCC(C)C)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CCC(C)C)CCC(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate?
The InChIKey is KYKUKIJMQMXMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N2O6/c1-34(2)25-29-50(30-26-35(3)4)42-17-9-40(10-18-42)48(54)56-44-21-13-38(14-22-44)46(52)33-47(53)39-15-23-45(24-16-39)57-49(55)41-11-19-43(20-12-41)51(31-27-36(5)6)32-28-37(7)8/h9-24,34-37H,25-33H2,1-8H3.
What are the key properties of [4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate?
[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate has a molecular weight of 775.04 g/mol, XLogP of 11.38, 22 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(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate is sourced from PubChem (CID 139908356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).