4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid

C26H33NO4 — CID 170280512

IUPAC4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCc1ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc1C
InChIInChI=1S/C26H33NO4/c1-18-7-8-20(15-19(18)2)24-10-9-22(16-21(24)17-31-23-5-3-4-6-23)27-26(25(28)29)11-13-30-14-12-26/h7-10,15-16,23,27H,3-6,11-14,17H2,1-2H3,(H,28,29)
InChIKeyDXVMWFWPCMWFKB-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.48
Rot. Bonds7

About 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280512) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID170280512
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
SMILESCc1ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc1C
InChIInChI=1S/C26H33NO4/c1-18-7-8-20(15-19(18)2)24-10-9-22(16-21(24)17-31-23-5-3-4-6-23)27-26(25(28)29)11-13-30-14-12-26/h7-10,15-16,23,27H,3-6,11-14,17H2,1-2H3,(H,28,29)
InChIKeyDXVMWFWPCMWFKB-UHFFFAOYSA-N
XLogP5.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280517
4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 170282402
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280569
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292055
4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170282645
1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 170282044
4-[3-[[(1S,2R)-2-acetamidocyclopentyl]oxymethyl]-4-(3,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280557
4-[3-(cyclopentyloxymethyl)-5-fluoro-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280571
4-[3-[[(2R)-2-methoxycyclopentyl]oxymethyl]-4-(3-methoxy-2,4,5-trimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280599
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
CID 171646462
1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid
CID 169291980

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid (CID 170280512) is 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid is Cc1ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CCCC2)cc1C.
What is the InChIKey of 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is DXVMWFWPCMWFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-18-7-8-20(15-19(18)2)24-10-9-22(16-21(24)17-31-23-5-3-4-6-23)27-26(25(28)29)11-13-30-14-12-26/h7-10,15-16,23,27H,3-6,11-14,17H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 423.55 g/mol, XLogP of 5.48, 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-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).