ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate

C20H22FN3O3 — CID 118170056

IUPACethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CO)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C20H22FN3O3/c1-4-27-19(26)10-16(13-5-7-17(21)14(9-13)11-25)15-6-8-18-20(12(15)2)22-23-24(18)3/h5-9,16,25H,4,10-11H2,1-3H3
InChIKeyBNQSTRXMOUILOE-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate

ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate (PubChem CID 118170056) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate
PubChem CID118170056
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nameethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)c(CO)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C20H22FN3O3/c1-4-27-19(26)10-16(13-5-7-17(21)14(9-13)11-25)15-6-8-18-20(12(15)2)22-23-24(18)3/h5-9,16,25H,4,10-11H2,1-3H3
InChIKeyBNQSTRXMOUILOE-UHFFFAOYSA-N
XLogP2.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-5-(2'-methyl-[1,1'-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 77461001
1-methyl-5-(2,3,5,6-tetrafluoro-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85468971
6-[4-[3-[(Dimethylamino)methyl]phenyl]-2,3,5,6-tetrafluorophenyl]-3-methylbenzotriazole-4-carboxylic acid
CID 85469127
3-[4-Chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 118170336
5-([1,1''-biphenyl]-4-yl)-1-methyl-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85468801
[3-[(3-Methylbenzotriazol-5-yl)methyl]phenyl]methanol
CID 134817734
2-[(E)-2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67335567
2-[2-[1-(3-Cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67335571
Methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
CID 70978301
Methyl 4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]-3-fluorobenzoate
CID 71002249
[4-[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methanol
CID 71002250
1-[4-[1-(Cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]ethanol
CID 71002300

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate (CID 118170056) is ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate is CCOC(=O)CC(c1ccc(F)c(CO)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate?
The InChIKey is BNQSTRXMOUILOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-4-27-19(26)10-16(13-5-7-17(21)14(9-13)11-25)15-6-8-18-20(12(15)2)22-23-24(18)3/h5-9,16,25H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate?
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate has a molecular weight of 371.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-fluoro-3-(hydroxymethyl)phenyl]propanoate is sourced from PubChem (CID 118170056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).