1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

C26H31F2NO4 — CID 169291909

IUPAC1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCC(F)(F)CC3)cc2COC2CC2)c1C
InChIInChI=1S/C26H31F2NO4/c1-3-32-23-6-4-5-21(17(23)2)22-10-7-19(15-18(22)16-33-20-8-9-20)29-25(24(30)31)11-13-26(27,28)14-12-25/h4-7,10,15,20,29H,3,8-9,11-14,16H2,1-2H3,(H,30,31)
InChIKeyITGRWZHQZDYYAT-UHFFFAOYSA-N
MW459.53 g/mol
LogP6.18
Rot. Bonds9

About 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid

1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 169291909) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID169291909
Molecular FormulaC26H31F2NO4
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCOc1cccc(-c2ccc(NC3(C(=O)O)CCC(F)(F)CC3)cc2COC2CC2)c1C
InChIInChI=1S/C26H31F2NO4/c1-3-32-23-6-4-5-21(17(23)2)22-10-7-19(15-18(22)16-33-20-8-9-20)29-25(24(30)31)11-13-26(27,28)14-12-25/h4-7,10,15,20,29H,3,8-9,11-14,16H2,1-2H3,(H,30,31)
InChIKeyITGRWZHQZDYYAT-UHFFFAOYSA-N
XLogP6.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid (CID 169291909) is 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is CCOc1cccc(-c2ccc(NC3(C(=O)O)CCC(F)(F)CC3)cc2COC2CC2)c1C.
What is the InChIKey of 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is ITGRWZHQZDYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-3-32-23-6-4-5-21(17(23)2)22-10-7-19(15-18(22)16-33-20-8-9-20)29-25(24(30)31)11-13-26(27,28)14-12-25/h4-7,10,15,20,29H,3,8-9,11-14,16H2,1-2H3,(H,30,31).
What are the key properties of 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid?
1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-methylphenyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 169291909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).