methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate

C29H32ClN3O4 — CID 155730658

IUPACmethyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Cl)c(COCc2ccc(OC)cc2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C29H32ClN3O4/c1-18-23(12-14-25-27(18)31-32-33(25)4)26(29(2,3)28(34)36-6)20-9-13-24(30)21(15-20)17-37-16-19-7-10-22(35-5)11-8-19/h7-15,26H,16-17H2,1-6H3
InChIKeyHYYRLZCRCPKIRO-UHFFFAOYSA-N
MW522.05 g/mol
LogP5.99
Rot. Bonds9

About methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate

methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate (PubChem CID 155730658) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
PubChem CID155730658
Molecular FormulaC29H32ClN3O4
Molecular Weight522.05 g/mol
Exact Mass521.21
IUPAC Namemethyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Cl)c(COCc2ccc(OC)cc2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C29H32ClN3O4/c1-18-23(12-14-25-27(18)31-32-33(25)4)26(29(2,3)28(34)36-6)20-9-13-24(30)21(15-20)17-37-16-19-7-10-22(35-5)11-8-19/h7-15,26H,16-17H2,1-6H3
InChIKeyHYYRLZCRCPKIRO-UHFFFAOYSA-N
XLogP5.99
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate (CID 155730658) is methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(Cl)c(COCc2ccc(OC)cc2)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
The InChIKey is HYYRLZCRCPKIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-18-23(12-14-25-27(18)31-32-33(25)4)26(29(2,3)28(34)36-6)20-9-13-24(30)21(15-20)17-37-16-19-7-10-22(35-5)11-8-19/h7-15,26H,16-17H2,1-6H3.
What are the key properties of methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate?
methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 522.05 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 155730658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).