ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

C20H22ClN3O4 — CID 122653296

IUPACethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(CO)c1)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C20H22ClN3O4/c1-4-28-19(26)10-15(12-5-6-16(21)14(7-12)11-25)13-8-17-20(18(9-13)27-3)24(2)23-22-17/h5-9,15,25H,4,10-11H2,1-3H3
InChIKeyWPXGWEVQEXKTFP-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.21
Rot. Bonds7

About ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate

ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (PubChem CID 122653296) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
PubChem CID122653296
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Nameethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(CO)c1)c1cc(OC)c2c(c1)nnn2C
InChIInChI=1S/C20H22ClN3O4/c1-4-28-19(26)10-15(12-5-6-16(21)14(7-12)11-25)13-8-17-20(18(9-13)27-3)24(2)23-22-17/h5-9,15,25H,4,10-11H2,1-3H3
InChIKeyWPXGWEVQEXKTFP-UHFFFAOYSA-N
XLogP3.21
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate (CID 122653296) is ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc(Cl)c(CO)c1)c1cc(OC)c2c(c1)nnn2C.
What is the InChIKey of ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
The InChIKey is WPXGWEVQEXKTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-4-28-19(26)10-15(12-5-6-16(21)14(7-12)11-25)13-8-17-20(18(9-13)27-3)24(2)23-22-17/h5-9,15,25H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate?
ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate has a molecular weight of 403.87 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 122653296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).