[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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Related Compounds

[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
CID 54405113
1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
CID 3026295
1-(4-methoxy-2,3,5-trimethylphenyl)-2-(propan-2-ylamino)ethanone
CID 96675991
2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
CID 15110269
[2-(4-methylbenzoyl)oxy-5-[2-(propan-2-ylamino)acetyl]phenyl] pyridine-2-carboxylate
CID 20535251
1-(4-methoxy-3-propan-2-ylphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94275905
1-(4-hydroxy-3-methoxyphenyl)-2-(1-hydroxypropan-2-ylamino)ethanone
CID 69027932
1-(2-methoxy-4-propan-2-ylphenyl)-2-(propan-2-ylamino)ethanone
CID 98784318
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94271574
3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549

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).