4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid

C28H37NO4 — CID 170280517

IUPAC4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c(C)c(C)c1C
InChIInChI=1S/C28H37NO4/c1-18-15-26(21(4)20(3)19(18)2)25-10-9-23(16-22(25)17-33-24-7-5-6-8-24)29-28(27(30)31)11-13-32-14-12-28/h9-10,15-16,24,29H,5-8,11-14,17H2,1-4H3,(H,30,31)
InChIKeyPNOIGIDYNJGWDG-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.09
Rot. Bonds7

About 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280517) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170280517
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c(C)c(C)c1C
InChIInChI=1S/C28H37NO4/c1-18-15-26(21(4)20(3)19(18)2)25-10-9-23(16-22(25)17-33-24-7-5-6-8-24)29-28(27(30)31)11-13-32-14-12-28/h9-10,15-16,24,29H,5-8,11-14,17H2,1-4H3,(H,30,31)
InChIKeyPNOIGIDYNJGWDG-UHFFFAOYSA-N
XLogP6.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280569
4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280512
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170282645
4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280599
4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 170282402
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292055
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,4,5-trimethylphenyl)phenoxy]oxane-4-carboxylic acid
CID 170280581
4-[3-(cyclopentyloxymethyl)-2-fluoro-4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280632
1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid
CID 169291980
4-[3-(cyclopentyloxymethyl)-5-fluoro-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280571
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
CID 171646462

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid (CID 170280517) is 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid is Cc1cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)c(C)c(C)c1C.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is PNOIGIDYNJGWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-18-15-26(21(4)20(3)19(18)2)25-10-9-23(16-22(25)17-33-24-7-5-6-8-24)29-28(27(30)31)11-13-32-14-12-28/h9-10,15-16,24,29H,5-8,11-14,17H2,1-4H3,(H,30,31).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 451.61 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).