3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid

C27H26Cl2N4O3 — CID 68530193

IUPAC3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1CNc1cccc(C(=O)O)c1
InChIInChI=1S/C27H26Cl2N4O3/c1-16(2)25-24(33(32-31-25)26-22(28)8-5-9-23(26)29)15-36-21-11-10-19(17(3)12-21)14-30-20-7-4-6-18(13-20)27(34)35/h4-13,16,30H,14-15H2,1-3H3,(H,34,35)
InChIKeySRGOULZPFPICCH-UHFFFAOYSA-N
MW525.44 g/mol
LogP6.90
Rot. Bonds9

About 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid (PubChem CID 68530193) has the molecular formula C27H26Cl2N4O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid
PubChem CID68530193
Molecular FormulaC27H26Cl2N4O3
Molecular Weight525.44 g/mol
Exact Mass524.14
IUPAC Name3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1CNc1cccc(C(=O)O)c1
InChIInChI=1S/C27H26Cl2N4O3/c1-16(2)25-24(33(32-31-25)26-22(28)8-5-9-23(26)29)15-36-21-11-10-19(17(3)12-21)14-30-20-7-4-6-18(13-20)27(34)35/h4-13,16,30H,14-15H2,1-3H3,(H,34,35)
InChIKeySRGOULZPFPICCH-UHFFFAOYSA-N
XLogP6.90
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid (CID 68530193) is 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1CNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid?
The InChIKey is SRGOULZPFPICCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3/c1-16(2)25-24(33(32-31-25)26-22(28)8-5-9-23(26)29)15-36-21-11-10-19(17(3)12-21)14-30-20-7-4-6-18(13-20)27(34)35/h4-13,16,30H,14-15H2,1-3H3,(H,34,35).
What are the key properties of 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid?
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid has a molecular weight of 525.44 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid is sourced from PubChem (CID 68530193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).