(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol

C25H27N3O4 — CID 155730712

IUPAC(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol
SMILESCOc1ccc(COCc2cc(C(O)c3ccc4c(nnn4C)c3C)ccc2OC)cc1
InChIInChI=1S/C25H27N3O4/c1-16-21(10-11-22-24(16)26-27-28(22)2)25(29)18-7-12-23(31-4)19(13-18)15-32-14-17-5-8-20(30-3)9-6-17/h5-13,25,29H,14-15H2,1-4H3
InChIKeyVYFGMJFCKBHELS-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.09
Rot. Bonds8

About (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol

(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol (PubChem CID 155730712) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol.

Molecular Properties

Compound Name(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol
PubChem CID155730712
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol
SMILESCOc1ccc(COCc2cc(C(O)c3ccc4c(nnn4C)c3C)ccc2OC)cc1
InChIInChI=1S/C25H27N3O4/c1-16-21(10-11-22-24(16)26-27-28(22)2)25(29)18-7-12-23(31-4)19(13-18)15-32-14-17-5-8-20(30-3)9-6-17/h5-13,25,29H,14-15H2,1-4H3
InChIKeyVYFGMJFCKBHELS-UHFFFAOYSA-N
XLogP4.09
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[7-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 170315884
[3-amino-2-methyl-4-(methylamino)phenyl]-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]methanol
CID 144867631
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid
CID 135124604
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
CID 175838615
methyl (3S)-3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
CID 135124599
3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123900
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoate
CID 135142825
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 118170425
3-bromo-5-[(4-methoxyphenyl)methoxymethyl]-1-methylpyrazole
CID 135124741
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
CID 135124548

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol?
The IUPAC name of (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol (CID 155730712) is (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol.
What is the SMILES notation for (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol?
The canonical SMILES for (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol is COc1ccc(COCc2cc(C(O)c3ccc4c(nnn4C)c3C)ccc2OC)cc1.
What is the InChIKey of (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol?
The InChIKey is VYFGMJFCKBHELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16-21(10-11-22-24(16)26-27-28(22)2)25(29)18-7-12-23(31-4)19(13-18)15-32-14-17-5-8-20(30-3)9-6-17/h5-13,25,29H,14-15H2,1-4H3.
What are the key properties of (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol?
(1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol has a molecular weight of 433.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylbenzotriazol-5-yl)-[4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]phenyl]methanol is sourced from PubChem (CID 155730712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).