ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate

C24H26ClF2N3O2 — CID 146372110

IUPACethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc2c(nnn2CC2CC2)c1C(F)F
InChIInChI=1S/C24H26ClF2N3O2/c1-3-32-21(31)11-19(16-7-4-14(2)17(10-16)12-25)18-8-9-20-23(22(18)24(26)27)28-29-30(20)13-15-5-6-15/h4,7-10,15,19,24H,3,5-6,11-13H2,1-2H3
InChIKeyFOYHUEBIEIEQGB-UHFFFAOYSA-N
MW461.94 g/mol
LogP5.91
Rot. Bonds9

About ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate

ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate (PubChem CID 146372110) has the molecular formula C24H26ClF2N3O2 and a molecular weight of 461.94 g/mol. Its IUPAC name is ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate
PubChem CID146372110
Molecular FormulaC24H26ClF2N3O2
Molecular Weight461.94 g/mol
Exact Mass461.17
IUPAC Nameethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc2c(nnn2CC2CC2)c1C(F)F
InChIInChI=1S/C24H26ClF2N3O2/c1-3-32-21(31)11-19(16-7-4-14(2)17(10-16)12-25)18-8-9-20-23(22(18)24(26)27)28-29-30(20)13-15-5-6-15/h4,7-10,15,19,24H,3,5-6,11-13H2,1-2H3
InChIKeyFOYHUEBIEIEQGB-UHFFFAOYSA-N
XLogP5.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.94
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061449
ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(5-chloro-6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061718
ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 118170700
methyl 3-[5-(chloromethyl)-6-methyl-3-pyridinyl]-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
CID 146372473
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate
CID 146413336
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
CID 140880650
(3R)-3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]-4-methylphenyl]propanoic acid
CID 146399683
ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166172687
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate (CID 146372110) is ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c(CCl)c1)c1ccc2c(nnn2CC2CC2)c1C(F)F.
What is the InChIKey of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate?
The InChIKey is FOYHUEBIEIEQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O2/c1-3-32-21(31)11-19(16-7-4-14(2)17(10-16)12-25)18-8-9-20-23(22(18)24(26)27)28-29-30(20)13-15-5-6-15/h4,7-10,15,19,24H,3,5-6,11-13H2,1-2H3.
What are the key properties of ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate?
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate has a molecular weight of 461.94 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate is sourced from PubChem (CID 146372110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).