methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate

C22H26ClNO6 — CID 142676349

IUPACmethyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate
SMILESCCCOc1cc(CC(=O)Nc2cc(Cl)ccc2C(=O)OC)cc(OCCC)c1O
InChIInChI=1S/C22H26ClNO6/c1-4-8-29-18-10-14(11-19(21(18)26)30-9-5-2)12-20(25)24-17-13-15(23)6-7-16(17)22(27)28-3/h6-7,10-11,13,26H,4-5,8-9,12H2,1-3H3,(H,24,25)
InChIKeyHJRWBJJPGMCRBS-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.59
Rot. Bonds10

About methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate

methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate (PubChem CID 142676349) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate
PubChem CID142676349
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Namemethyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate
SMILESCCCOc1cc(CC(=O)Nc2cc(Cl)ccc2C(=O)OC)cc(OCCC)c1O
InChIInChI=1S/C22H26ClNO6/c1-4-8-29-18-10-14(11-19(21(18)26)30-9-5-2)12-20(25)24-17-13-15(23)6-7-16(17)22(27)28-3/h6-7,10-11,13,26H,4-5,8-9,12H2,1-3H3,(H,24,25)
InChIKeyHJRWBJJPGMCRBS-UHFFFAOYSA-N
XLogP4.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate (CID 142676349) is methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate is CCCOc1cc(CC(=O)Nc2cc(Cl)ccc2C(=O)OC)cc(OCCC)c1O.
What is the InChIKey of methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate?
The InChIKey is HJRWBJJPGMCRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO6/c1-4-8-29-18-10-14(11-19(21(18)26)30-9-5-2)12-20(25)24-17-13-15(23)6-7-16(17)22(27)28-3/h6-7,10-11,13,26H,4-5,8-9,12H2,1-3H3,(H,24,25).
What are the key properties of methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate?
methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate has a molecular weight of 435.90 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-(4-hydroxy-3,5-dipropoxyphenyl)acetyl]amino]benzoate is sourced from PubChem (CID 142676349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).