[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate

C20H15NO8 — CID 40840411

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C20H15NO8/c1-11(18(22)12-3-6-15(27-2)7-4-12)28-19(23)16-10-13-9-14(21(25)26)5-8-17(13)29-20(16)24/h3-11H,1-2H3/t11-/m0/s1
InChIKeyGJZYDTOPQMSFCT-NSHDSACASA-N
MW397.34 g/mol
LogP3.14
Rot. Bonds6

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate (PubChem CID 40840411) has the molecular formula C20H15NO8 and a molecular weight of 397.34 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
PubChem CID40840411
Molecular FormulaC20H15NO8
Molecular Weight397.34 g/mol
Exact Mass397.08
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C20H15NO8/c1-11(18(22)12-3-6-15(27-2)7-4-12)28-19(23)16-10-13-9-14(21(25)26)5-8-17(13)29-20(16)24/h3-11H,1-2H3/t11-/m0/s1
InChIKeyGJZYDTOPQMSFCT-NSHDSACASA-N
XLogP3.14
TPSA125.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
CID 2146264
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
CID 40840413
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678426

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate (CID 40840411) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate?
The InChIKey is GJZYDTOPQMSFCT-NSHDSACASA-N. The full InChI is InChI=1S/C20H15NO8/c1-11(18(22)12-3-6-15(27-2)7-4-12)28-19(23)16-10-13-9-14(21(25)26)5-8-17(13)29-20(16)24/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate has a molecular weight of 397.34 g/mol, XLogP of 3.14, 6 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] 6-nitro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 40840411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).