methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate

C35H40ClNO3 — CID 155697039

IUPACmethyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(Oc2ccc(C34CC5(C)CCCC(C5)CC(C)(C3)C4)cc2Cl)cc1C
InChIInChI=1S/C35H40ClNO3/c1-23-16-26(12-13-29(23)37-30-10-6-5-9-27(30)32(38)39-4)40-31-14-11-25(17-28(31)36)35-20-33(2)15-7-8-24(18-33)19-34(3,21-35)22-35/h5-6,9-14,16-17,24,37H,7-8,15,18-22H2,1-4H3
InChIKeyGXJVNPKXUDKUCJ-UHFFFAOYSA-N
MW558.16 g/mol
LogP10.00
Rot. Bonds6

About methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate

methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate (PubChem CID 155697039) has the molecular formula C35H40ClNO3 and a molecular weight of 558.16 g/mol. Its IUPAC name is methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate
PubChem CID155697039
Molecular FormulaC35H40ClNO3
Molecular Weight558.16 g/mol
Exact Mass557.27
IUPAC Namemethyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(Oc2ccc(C34CC5(C)CCCC(C5)CC(C)(C3)C4)cc2Cl)cc1C
InChIInChI=1S/C35H40ClNO3/c1-23-16-26(12-13-29(23)37-30-10-6-5-9-27(30)32(38)39-4)40-31-14-11-25(17-28(31)36)35-20-33(2)15-7-8-24(18-33)19-34(3,21-35)22-35/h5-6,9-14,16-17,24,37H,7-8,15,18-22H2,1-4H3
InChIKeyGXJVNPKXUDKUCJ-UHFFFAOYSA-N
XLogP10.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.16
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate?
The IUPAC name of methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate (CID 155697039) is methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate.
What is the SMILES notation for methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate?
The canonical SMILES for methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate is COC(=O)c1ccccc1Nc1ccc(Oc2ccc(C34CC5(C)CCCC(C5)CC(C)(C3)C4)cc2Cl)cc1C.
What is the InChIKey of methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate?
The InChIKey is GXJVNPKXUDKUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClNO3/c1-23-16-26(12-13-29(23)37-30-10-6-5-9-27(30)32(38)39-4)40-31-14-11-25(17-28(31)36)35-20-33(2)15-7-8-24(18-33)19-34(3,21-35)22-35/h5-6,9-14,16-17,24,37H,7-8,15,18-22H2,1-4H3.
What are the key properties of methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate?
methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate has a molecular weight of 558.16 g/mol, XLogP of 10.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-chloro-4-(1,5-dimethyl-3-tricyclo[5.3.1.13,5]dodecanyl)phenoxy]-2-methylanilino]benzoate is sourced from PubChem (CID 155697039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).