ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate

C20H24ClN3O3 — CID 135149461

IUPACethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1C)N(c1ccc(Cl)c(CO)c1)NN2C
InChIInChI=1S/C20H24ClN3O3/c1-4-27-19(26)10-6-14-5-9-18-20(13(14)2)24(22-23(18)3)16-7-8-17(21)15(11-16)12-25/h5,7-9,11,22,25H,4,6,10,12H2,1-3H3
InChIKeyBTAONGZLYTYZQQ-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.64
Rot. Bonds6

About ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate

ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate (PubChem CID 135149461) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
PubChem CID135149461
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nameethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1C)N(c1ccc(Cl)c(CO)c1)NN2C
InChIInChI=1S/C20H24ClN3O3/c1-4-27-19(26)10-6-14-5-9-18-20(13(14)2)24(22-23(18)3)16-7-8-17(21)15(11-16)12-25/h5,7-9,11,22,25H,4,6,10,12H2,1-3H3
InChIKeyBTAONGZLYTYZQQ-UHFFFAOYSA-N
XLogP3.64
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
CID 135149661
ethyl 3-[3-[4-chloro-3-(chloromethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate
CID 135149776
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-(1,3,4-trimethyl-2H-benzotriazol-5-yl)propanoate
CID 142376484
Methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate
CID 144867375
Ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]propanoate
CID 156097779
Methyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
CID 156097848
methyl (3S)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-chloro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoate
CID 166852310
ethyl (3S)-3-(1-ethyl-2,4-dimethyl-3H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 166852513
3-[3-[7-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]-1,4,7-trimethyl-2H-benzotriazol-5-yl]propanoic acid
CID 170315864
3-[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoic acid
CID 175096009
3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoic acid
CID 175096453
ethyl 3-[3-[3-(chloromethyl)-4-methylphenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]butanoate
CID 175096645

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate (CID 135149461) is ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1C)N(c1ccc(Cl)c(CO)c1)NN2C.
What is the InChIKey of ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
The InChIKey is BTAONGZLYTYZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-4-27-19(26)10-6-14-5-9-18-20(13(14)2)24(22-23(18)3)16-7-8-17(21)15(11-16)12-25/h5,7-9,11,22,25H,4,6,10,12H2,1-3H3.
What are the key properties of ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate?
ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate has a molecular weight of 389.88 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-chloro-3-(hydroxymethyl)phenyl]-1,4-dimethyl-2H-benzotriazol-5-yl]propanoate is sourced from PubChem (CID 135149461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).