[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

C19H19NO8 — CID 7291655

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO8/c1-11(18(21)12-5-7-13(25-2)8-6-12)28-19(22)14-9-16(26-3)17(27-4)10-15(14)20(23)24/h5-11H,1-4H3/t11-/m0/s1
InChIKeyPTWKYFDJUSVBSF-NSHDSACASA-N
MW389.36 g/mol
LogP3.05
Rot. Bonds8

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7291655) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7291655
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO8/c1-11(18(21)12-5-7-13(25-2)8-6-12)28-19(22)14-9-16(26-3)17(27-4)10-15(14)20(23)24/h5-11H,1-4H3/t11-/m0/s1
InChIKeyPTWKYFDJUSVBSF-NSHDSACASA-N
XLogP3.05
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678426
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2472710
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583173
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (CID 7291655) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is PTWKYFDJUSVBSF-NSHDSACASA-N. The full InChI is InChI=1S/C19H19NO8/c1-11(18(21)12-5-7-13(25-2)8-6-12)28-19(22)14-9-16(26-3)17(27-4)10-15(14)20(23)24/h5-11H,1-4H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 389.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7291655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).