[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate

C19H20ClNO7 — CID 9342618

IUPAC[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate
SMILESCOc1cc(CNC(=O)COC(=O)c2ccc(Cl)cc2O)cc(OC)c1OC
InChIInChI=1S/C19H20ClNO7/c1-25-15-6-11(7-16(26-2)18(15)27-3)9-21-17(23)10-28-19(24)13-5-4-12(20)8-14(13)22/h4-8,22H,9-10H2,1-3H3,(H,21,23)
InChIKeyPRBQINQSFCJNCH-UHFFFAOYSA-N
MW409.82 g/mol
LogP2.54
Rot. Bonds8

About [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate

[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 9342618) has the molecular formula C19H20ClNO7 and a molecular weight of 409.82 g/mol. Its IUPAC name is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate
PubChem CID9342618
Molecular FormulaC19H20ClNO7
Molecular Weight409.82 g/mol
Exact Mass409.09
IUPAC Name[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate
SMILESCOc1cc(CNC(=O)COC(=O)c2ccc(Cl)cc2O)cc(OC)c1OC
InChIInChI=1S/C19H20ClNO7/c1-25-15-6-11(7-16(26-2)18(15)27-3)9-21-17(23)10-28-19(24)13-5-4-12(20)8-14(13)22/h4-8,22H,9-10H2,1-3H3,(H,21,23)
InChIKeyPRBQINQSFCJNCH-UHFFFAOYSA-N
XLogP2.54
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 9342415
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 42235707
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate
CID 9079285
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342399
2-amino-5-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 110181359
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870731
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614690
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019120
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279748
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629966

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate (CID 9342618) is [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate is COc1cc(CNC(=O)COC(=O)c2ccc(Cl)cc2O)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is PRBQINQSFCJNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO7/c1-25-15-6-11(7-16(26-2)18(15)27-3)9-21-17(23)10-28-19(24)13-5-4-12(20)8-14(13)22/h4-8,22H,9-10H2,1-3H3,(H,21,23).
What are the key properties of [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate?
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 409.82 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 9342618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).