1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid

C24H27F2NO4 — CID 169292049

IUPAC1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCC3)cc2COC2CC2)c1C(F)F
InChIInChI=1S/C24H27F2NO4/c1-2-30-20-6-3-5-19(21(20)22(25)26)18-10-7-16(13-15(18)14-31-17-8-9-17)27-24(23(28)29)11-4-12-24/h3,5-7,10,13,17,22,27H,2,4,8-9,11-12,14H2,1H3,(H,28,29)
InChIKeySAWHRZKXAMBBGW-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.79
Rot. Bonds10

About 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid

1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid (PubChem CID 169292049) has the molecular formula C24H27F2NO4 and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid
PubChem CID169292049
Molecular FormulaC24H27F2NO4
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCC3)cc2COC2CC2)c1C(F)F
InChIInChI=1S/C24H27F2NO4/c1-2-30-20-6-3-5-19(21(20)22(25)26)18-10-7-16(13-15(18)14-31-17-8-9-17)27-24(23(28)29)11-4-12-24/h3,5-7,10,13,17,22,27H,2,4,8-9,11-12,14H2,1H3,(H,28,29)
InChIKeySAWHRZKXAMBBGW-UHFFFAOYSA-N
XLogP5.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2S)-2-[[3-(cyclopentyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716618
1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid
CID 169291980
4-[3-(cyclopentyloxymethyl)-4-[4-(difluoromethyl)-3,5-dimethoxyphenyl]anilino]oxane-4-carboxylic acid
CID 170282402
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 170280842
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292055
4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280517
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
1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid
CID 170285656
4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280512
N-[4-(3-ethoxy-2-methylphenyl)-3-[(3-methylcyclopentyl)oxymethyl]phenyl]cyclohexanecarboxamide
CID 176716670

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid (CID 169292049) is 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid is CCOc1cccc(-c2ccc(NC3(C(=O)O)CCC3)cc2COC2CC2)c1C(F)F.
What is the InChIKey of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid?
The InChIKey is SAWHRZKXAMBBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO4/c1-2-30-20-6-3-5-19(21(20)22(25)26)18-10-7-16(13-15(18)14-31-17-8-9-17)27-24(23(28)29)11-4-12-24/h3,5-7,10,13,17,22,27H,2,4,8-9,11-12,14H2,1H3,(H,28,29).
What are the key properties of 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid?
1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid has a molecular weight of 431.48 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 169292049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).