tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate

C24H30ClN3O4 — CID 146670776

IUPACtert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate
SMILESCc1cc(OCCCCn2nnc3c(C)c(CO)ccc32)cc(Cl)c1C(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClN3O4/c1-15-12-18(13-19(25)21(15)23(30)32-24(3,4)5)31-11-7-6-10-28-20-9-8-17(14-29)16(2)22(20)26-27-28/h8-9,12-13,29H,6-7,10-11,14H2,1-5H3
InChIKeyMNLAJNXHFBGBNI-UHFFFAOYSA-N
MW459.97 g/mol
LogP5.01
Rot. Bonds8

About tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate

tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate (PubChem CID 146670776) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate
PubChem CID146670776
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Nametert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate
SMILESCc1cc(OCCCCn2nnc3c(C)c(CO)ccc32)cc(Cl)c1C(=O)OC(C)(C)C
InChIInChI=1S/C24H30ClN3O4/c1-15-12-18(13-19(25)21(15)23(30)32-24(3,4)5)31-11-7-6-10-28-20-9-8-17(14-29)16(2)22(20)26-27-28/h8-9,12-13,29H,6-7,10-11,14H2,1-5H3
InChIKeyMNLAJNXHFBGBNI-UHFFFAOYSA-N
XLogP5.01
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-[3-chloro-4-[3-(1,3-dimethyl-2-oxo-2lambda4,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 144058905
1-[(2-Chloro-5-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
CID 141500415
Tert-butyl 2,6-dichloro-4-[3-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]propoxymethyl]benzoate
CID 146627380
2,6-Dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid
CID 146627417
tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146669815
Tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
CID 146670766
Tert-butyl 2,6-dichloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]benzoate
CID 146670774
2,6-dichloro-4-[4-[5-[3,4-dihydro-1H-isoquinolin-2-id-7-yl(hydroxy)methyl]-4-methylbenzotriazol-1-yl]butoxy]benzaldehyde;2-methoxy-2-methylpropane;2-methylpropan-2-ol;yttrium
CID 153603202
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] 3,5-dichloro-2-methyl-4-[(1-methylbenzotriazol-5-yl)methoxy]benzoate
CID 156467580
Tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
CID 156778955
Tert-butyl 2,6-dichloro-4-[4-(5-ethynyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
CID 156903141
Ethyl 3-[4-chloro-3-(hydroxymethyl)-5-methylphenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate?
The IUPAC name of tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate (CID 146670776) is tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate.
What is the SMILES notation for tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate?
The canonical SMILES for tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate is Cc1cc(OCCCCn2nnc3c(C)c(CO)ccc32)cc(Cl)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate?
The InChIKey is MNLAJNXHFBGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-15-12-18(13-19(25)21(15)23(30)32-24(3,4)5)31-11-7-6-10-28-20-9-8-17(14-29)16(2)22(20)26-27-28/h8-9,12-13,29H,6-7,10-11,14H2,1-5H3.
What are the key properties of tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate?
tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate has a molecular weight of 459.97 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate is sourced from PubChem (CID 146670776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).