[2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate

C20H22ClNO5 — CID 20535380

IUPAC[2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate
SMILESCOc1c(C)ccc(C(=O)Oc2ccc(C(=O)CNC(C)C)cc2O)c1Cl
InChIInChI=1S/C20H22ClNO5/c1-11(2)22-10-16(24)13-6-8-17(15(23)9-13)27-20(25)14-7-5-12(3)19(26-4)18(14)21/h5-9,11,22-23H,10H2,1-4H3
InChIKeyXQAYJMKKQODYCL-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.76
Rot. Bonds7

About [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate

[2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate (PubChem CID 20535380) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate
PubChem CID20535380
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate
SMILESCOc1c(C)ccc(C(=O)Oc2ccc(C(=O)CNC(C)C)cc2O)c1Cl
InChIInChI=1S/C20H22ClNO5/c1-11(2)22-10-16(24)13-6-8-17(15(23)9-13)27-20(25)14-7-5-12(3)19(26-4)18(14)21/h5-9,11,22-23H,10H2,1-4H3
InChIKeyXQAYJMKKQODYCL-UHFFFAOYSA-N
XLogP3.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate?
The IUPAC name of [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate (CID 20535380) is [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate.
What is the SMILES notation for [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate?
The canonical SMILES for [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate is COc1c(C)ccc(C(=O)Oc2ccc(C(=O)CNC(C)C)cc2O)c1Cl.
What is the InChIKey of [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate?
The InChIKey is XQAYJMKKQODYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-11(2)22-10-16(24)13-6-8-17(15(23)9-13)27-20(25)14-7-5-12(3)19(26-4)18(14)21/h5-9,11,22-23H,10H2,1-4H3.
What are the key properties of [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate?
[2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate has a molecular weight of 391.85 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate is sourced from PubChem (CID 20535380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).