[3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate

C46H44N2O3 — CID 59745962

IUPAC[3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate
SMILESCC(=O)CCCCCCC(=O)Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C46H44N2O3/c1-35-15-13-21-43(33-35)47(39-17-8-5-9-18-39)41-29-25-37(26-30-41)38-27-31-42(32-28-38)48(40-19-10-6-11-20-40)44-22-14-23-45(34-44)51-46(50)24-12-4-3-7-16-36(2)49/h5-6,8-11,13-15,17-23,25-34H,3-4,7,12,16,24H2,1-2H3
InChIKeyRKOXIIDRBAHXDN-UHFFFAOYSA-N
MW672.87 g/mol
LogP12.44
Rot. Bonds15

About [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate

[3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate (PubChem CID 59745962) has the molecular formula C46H44N2O3 and a molecular weight of 672.87 g/mol. Its IUPAC name is [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate.

Molecular Properties

Compound Name[3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate
PubChem CID59745962
Molecular FormulaC46H44N2O3
Molecular Weight672.87 g/mol
Exact Mass672.34
IUPAC Name[3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate
SMILESCC(=O)CCCCCCC(=O)Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C46H44N2O3/c1-35-15-13-21-43(33-35)47(39-17-8-5-9-18-39)41-29-25-37(26-30-41)38-27-31-42(32-28-38)48(40-19-10-6-11-20-40)44-22-14-23-45(34-44)51-46(50)24-12-4-3-7-16-36(2)49/h5-6,8-11,13-15,17-23,25-34H,3-4,7,12,16,24H2,1-2H3
InChIKeyRKOXIIDRBAHXDN-UHFFFAOYSA-N
XLogP12.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(N-(3,5-dimethylphenyl)-3-methylanilino)phenyl] propanoate
CID 58701251
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
N-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]acetamide
CID 58722470
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
bis(3-methylphenyl) pentanedioate
CID 70246036
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566

Frequently Asked Questions

What is the IUPAC name of [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate?
The IUPAC name of [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate (CID 59745962) is [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate.
What is the SMILES notation for [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate?
The canonical SMILES for [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate is CC(=O)CCCCCCC(=O)Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate?
The InChIKey is RKOXIIDRBAHXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O3/c1-35-15-13-21-43(33-35)47(39-17-8-5-9-18-39)41-29-25-37(26-30-41)38-27-31-42(32-28-38)48(40-19-10-6-11-20-40)44-22-14-23-45(34-44)51-46(50)24-12-4-3-7-16-36(2)49/h5-6,8-11,13-15,17-23,25-34H,3-4,7,12,16,24H2,1-2H3.
What are the key properties of [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate?
[3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate has a molecular weight of 672.87 g/mol, XLogP of 12.44, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl] 8-oxononanoate is sourced from PubChem (CID 59745962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).