[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate

C90H65N3O6 — CID 139957847

IUPAC[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate
SMILESCCC(c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)(c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C90H65N3O6/c1-2-90(72-39-54-84(55-40-72)97-87(94)66-33-45-78(46-34-66)91(75-24-6-3-7-25-75)81-51-30-63-18-12-15-21-69(63)60-81,73-41-56-85(57-42-73)98-88(95)67-35-47-79(48-36-67)92(76-26-8-4-9-27-76)82-52-31-64-19-13-16-22-70(64)61-82)74-43-58-86(59-44-74)99-89(96)68-37-49-80(50-38-68)93(77-28-10-5-11-29-77)83-53-32-65-20-14-17-23-71(65)62-83/h3-62H,2H2,1H3
InChIKeyVZZXLGAABAGZHC-UHFFFAOYSA-N
MW1284.53 g/mol
LogP22.96
Rot. Bonds19

About [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate

[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate (PubChem CID 139957847) has the molecular formula C90H65N3O6 and a molecular weight of 1284.53 g/mol. Its IUPAC name is [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate.

Molecular Properties

Compound Name[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate
PubChem CID139957847
Molecular FormulaC90H65N3O6
Molecular Weight1284.53 g/mol
Exact Mass1283.49
IUPAC Name[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate
SMILESCCC(c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)(c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C90H65N3O6/c1-2-90(72-39-54-84(55-40-72)97-87(94)66-33-45-78(46-34-66)91(75-24-6-3-7-25-75)81-51-30-63-18-12-15-21-69(63)60-81,73-41-56-85(57-42-73)98-88(95)67-35-47-79(48-36-67)92(76-26-8-4-9-27-76)82-52-31-64-19-13-16-22-70(64)61-82)74-43-58-86(59-44-74)99-89(96)68-37-49-80(50-38-68)93(77-28-10-5-11-29-77)83-53-32-65-20-14-17-23-71(65)62-83/h3-62H,2H2,1H3
InChIKeyVZZXLGAABAGZHC-UHFFFAOYSA-N
XLogP22.96
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001284.53
LogP ≤ 522.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
CID 139957827
methyl 4-(N-naphthalen-2-ylanilino)benzoate
CID 165349713
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
[4-[1,1-bis[4-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoyl]oxyphenyl]ethyl]phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
CID 139957800
N-(4-methoxyphenyl)-N-phenylnaphthalen-2-amine
CID 15905236
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
N-(4-ethylphenyl)-N-phenylnaphthalen-2-amine
CID 15445670
[4-(2-ethyl-5-propan-2-ylphenyl)phenyl] 4-(N-phenylanilino)benzoate
CID 151725213
[9,10-dioxo-6-[4-(N-phenylanilino)benzoyl]oxyanthracen-2-yl] 4-(N-phenylanilino)benzoate
CID 132596705
[4-(diethylamino)phenyl] benzoate
CID 67071301
1-N-[3-[4-(3-methylpentan-3-yl)phenyl]pentan-3-yl]-4-N,4-N-dinaphthalen-2-yl-1-N-phenylbenzene-1,4-diamine
CID 130269956

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate?
The IUPAC name of [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate (CID 139957847) is [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate.
What is the SMILES notation for [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate?
The canonical SMILES for [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate is CCC(c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)(c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1)c1ccc(OC(=O)c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate?
The InChIKey is VZZXLGAABAGZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H65N3O6/c1-2-90(72-39-54-84(55-40-72)97-87(94)66-33-45-78(46-34-66)91(75-24-6-3-7-25-75)81-51-30-63-18-12-15-21-69(63)60-81,73-41-56-85(57-42-73)98-88(95)67-35-47-79(48-36-67)92(76-26-8-4-9-27-76)82-52-31-64-19-13-16-22-70(64)61-82)74-43-58-86(59-44-74)99-89(96)68-37-49-80(50-38-68)93(77-28-10-5-11-29-77)83-53-32-65-20-14-17-23-71(65)62-83/h3-62H,2H2,1H3.
What are the key properties of [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate?
[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate has a molecular weight of 1284.53 g/mol, XLogP of 22.96, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate is sourced from PubChem (CID 139957847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).