[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate

C41H41NO2 — CID 58814424

IUPAC[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2(c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(C)cc5)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C41H41NO2/c1-4-40(43)44-39-26-18-35(19-27-39)41(28-6-5-7-29-41)34-16-24-38(25-17-34)42(36-20-10-31(3)11-21-36)37-22-14-33(15-23-37)32-12-8-30(2)9-13-32/h8-27H,4-7,28-29H2,1-3H3
InChIKeyTXVVVHORAYHKHJ-UHFFFAOYSA-N
MW579.78 g/mol
LogP11.01
Rot. Bonds8

About [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate

[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate (PubChem CID 58814424) has the molecular formula C41H41NO2 and a molecular weight of 579.78 g/mol. Its IUPAC name is [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate
PubChem CID58814424
Molecular FormulaC41H41NO2
Molecular Weight579.78 g/mol
Exact Mass579.31
IUPAC Name[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C2(c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(C)cc5)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C41H41NO2/c1-4-40(43)44-39-26-18-35(19-27-39)41(28-6-5-7-29-41)34-16-24-38(25-17-34)42(36-20-10-31(3)11-21-36)37-22-14-33(15-23-37)32-12-8-30(2)9-13-32/h8-27H,4-7,28-29H2,1-3H3
InChIKeyTXVVVHORAYHKHJ-UHFFFAOYSA-N
XLogP11.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
CID 58312147
4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 87837292
ethane;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 156728878
[4-[1-[4-[4-[1-(4-prop-2-enoyloxyphenyl)cyclohexyl]-N-[4-[1-(4-prop-2-enoyloxyphenyl)cyclohexyl]phenyl]anilino]phenyl]cyclohexyl]phenyl] prop-2-enoate
CID 59832713
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
ethane;4-methyl-N-[4-[1-[4-(4-methyl-N-[(3E)-6-methylhepta-3,5-dien-3-yl]anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 144730990
[4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate
CID 58205408
4-methyl-N-[4-[1-[4-(4-methyl-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]cyclohexyl]phenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]aniline
CID 68590819
[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 23561489
4-[2-(3,5-dimethylphenyl)-4-methylphenyl]-N-[4-[1-[4-[4-[2-(3,5-dimethylphenyl)-4-methylphenyl]-N-[4-[2-(3,5-dimethylphenyl)-5-methylphenyl]phenyl]anilino]phenyl]cyclohexyl]phenyl]-N-[4-[2-(3,5-dimethylphenyl)-5-methylphenyl]phenyl]aniline
CID 161215317
[4-[1-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 59061621
[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20582060

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate?
The IUPAC name of [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate (CID 58814424) is [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate.
What is the SMILES notation for [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate?
The canonical SMILES for [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate is CCC(=O)Oc1ccc(C2(c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc(C)cc5)cc4)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate?
The InChIKey is TXVVVHORAYHKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41NO2/c1-4-40(43)44-39-26-18-35(19-27-39)41(28-6-5-7-29-41)34-16-24-38(25-17-34)42(36-20-10-31(3)11-21-36)37-22-14-33(15-23-37)32-12-8-30(2)9-13-32/h8-27H,4-7,28-29H2,1-3H3.
What are the key properties of [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate?
[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate has a molecular weight of 579.78 g/mol, XLogP of 11.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl] propanoate is sourced from PubChem (CID 58814424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).