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

C45H54N2O6 — CID 139908378

IUPAC[4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate
SMILESCC(C)CN(CC(C)C)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CC(C)C)CC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H54N2O6/c1-30(2)26-46(27-31(3)4)38-17-9-36(10-18-38)44(50)52-40-21-13-34(14-22-40)42(48)25-43(49)35-15-23-41(24-16-35)53-45(51)37-11-19-39(20-12-37)47(28-32(5)6)29-33(7)8/h9-24,30-33H,25-29H2,1-8H3
InChIKeyFPEWNCBDKXGULQ-UHFFFAOYSA-N
MW718.94 g/mol
LogP9.82
Rot. Bonds18

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

[4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate (PubChem CID 139908378) has the molecular formula C45H54N2O6 and a molecular weight of 718.94 g/mol. Its IUPAC name is [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate.

Molecular Properties

Compound Name[4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate
PubChem CID139908378
Molecular FormulaC45H54N2O6
Molecular Weight718.94 g/mol
Exact Mass718.40
IUPAC Name[4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate
SMILESCC(C)CN(CC(C)C)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CC(C)C)CC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C45H54N2O6/c1-30(2)26-46(27-31(3)4)38-17-9-36(10-18-38)44(50)52-40-21-13-34(14-22-40)42(48)25-43(49)35-15-23-41(24-16-35)53-45(51)37-11-19-39(20-12-37)47(28-32(5)6)29-33(7)8/h9-24,30-33H,25-29H2,1-8H3
InChIKeyFPEWNCBDKXGULQ-UHFFFAOYSA-N
XLogP9.82
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 59.82
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(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate
CID 139908356
[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
CID 139908339
[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
CID 139908386
[4-(diethylamino)phenyl] benzoate
CID 67071301
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate?
The IUPAC name of [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate (CID 139908378) is [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate.
What is the SMILES notation for [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate?
The canonical SMILES for [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate is CC(C)CN(CC(C)C)c1ccc(C(=O)Oc2ccc(C(=O)CC(=O)c3ccc(OC(=O)c4ccc(N(CC(C)C)CC(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate?
The InChIKey is FPEWNCBDKXGULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N2O6/c1-30(2)26-46(27-31(3)4)38-17-9-36(10-18-38)44(50)52-40-21-13-34(14-22-40)42(48)25-43(49)35-15-23-41(24-16-35)53-45(51)37-11-19-39(20-12-37)47(28-32(5)6)29-33(7)8/h9-24,30-33H,25-29H2,1-8H3.
What are the key properties of [4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate?
[4-[3-[4-[4-[bis(2-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate has a molecular weight of 718.94 g/mol, XLogP of 9.82, 18 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-methylpropyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-methylpropyl)amino]benzoate is sourced from PubChem (CID 139908378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).