4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid

C25H27NO2 — CID 139957756

IUPAC4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
SMILESCC(C)c1ccc(N(c2ccc(C(=O)O)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H27NO2/c1-17(2)19-5-11-22(12-6-19)26(23-13-7-20(8-14-23)18(3)4)24-15-9-21(10-16-24)25(27)28/h5-18H,1-4H3,(H,27,28)
InChIKeyKNNGRQAQXDINNP-UHFFFAOYSA-N
MW373.50 g/mol
LogP7.10
Rot. Bonds6

About 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid

4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid (PubChem CID 139957756) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid.

Molecular Properties

Compound Name4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
PubChem CID139957756
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
SMILESCC(C)c1ccc(N(c2ccc(C(=O)O)cc2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H27NO2/c1-17(2)19-5-11-22(12-6-19)26(23-13-7-20(8-14-23)18(3)4)24-15-9-21(10-16-24)25(27)28/h5-18H,1-4H3,(H,27,28)
InChIKeyKNNGRQAQXDINNP-UHFFFAOYSA-N
XLogP7.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[4-[4-(1-hydroxyethyl)phenyl]-N-[4-[4-(1-hydroxyethyl)phenyl]phenyl]anilino]benzoic acid
CID 122508574
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
1-[bis(4-propan-2-ylphenyl)methyl]-4-propan-2-ylbenzene;methane;4-propan-2-yl-N,N-bis(4-propan-2-ylphenyl)aniline
CID 161251887
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid?
The IUPAC name of 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid (CID 139957756) is 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid.
What is the SMILES notation for 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid?
The canonical SMILES for 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid is CC(C)c1ccc(N(c2ccc(C(=O)O)cc2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid?
The InChIKey is KNNGRQAQXDINNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-17(2)19-5-11-22(12-6-19)26(23-13-7-20(8-14-23)18(3)4)24-15-9-21(10-16-24)25(27)28/h5-18H,1-4H3,(H,27,28).
What are the key properties of 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid?
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid has a molecular weight of 373.50 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid is sourced from PubChem (CID 139957756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).