1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid

C25H32FNO5 — CID 170285656

IUPAC1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid
SMILESCCCCOCc1cc(NC2(C(=O)O)CCC2)ccc1-c1cc(OC)cc(OCC)c1F
InChIInChI=1S/C25H32FNO5/c1-4-6-12-31-16-17-13-18(27-25(24(28)29)10-7-11-25)8-9-20(17)21-14-19(30-3)15-22(23(21)26)32-5-2/h8-9,13-15,27H,4-7,10-12,16H2,1-3H3,(H,28,29)
InChIKeyHZPPUAFOPHOAEQ-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.64
Rot. Bonds12

About 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid

1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid (PubChem CID 170285656) has the molecular formula C25H32FNO5 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid
PubChem CID170285656
Molecular FormulaC25H32FNO5
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid
SMILESCCCCOCc1cc(NC2(C(=O)O)CCC2)ccc1-c1cc(OC)cc(OCC)c1F
InChIInChI=1S/C25H32FNO5/c1-4-6-12-31-16-17-13-18(27-25(24(28)29)10-7-11-25)8-9-20(17)21-14-19(30-3)15-22(23(21)26)32-5-2/h8-9,13-15,27H,4-7,10-12,16H2,1-3H3,(H,28,29)
InChIKeyHZPPUAFOPHOAEQ-UHFFFAOYSA-N
XLogP5.64
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid
CID 169292049
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2-fluoro-5-methoxyphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
CID 171646484
1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 171646471
1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid
CID 169291980
4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid
CID 170280850
4-[3-(cyclopropylmethoxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]oxane-4-carboxylic acid
CID 170282876
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292055
1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 170280842
1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170282883
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280569
4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170282645

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid (CID 170285656) is 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid is CCCCOCc1cc(NC2(C(=O)O)CCC2)ccc1-c1cc(OC)cc(OCC)c1F.
What is the InChIKey of 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid?
The InChIKey is HZPPUAFOPHOAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO5/c1-4-6-12-31-16-17-13-18(27-25(24(28)29)10-7-11-25)8-9-20(17)21-14-19(30-3)15-22(23(21)26)32-5-2/h8-9,13-15,27H,4-7,10-12,16H2,1-3H3,(H,28,29).
What are the key properties of 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid?
1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid has a molecular weight of 445.53 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 170285656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).