[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate

C19H13NO8 — CID 16645467

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C19H13NO8/c1-26-14-5-2-11(3-6-14)16(21)10-27-18(22)15-9-12-8-13(20(24)25)4-7-17(12)28-19(15)23/h2-9H,10H2,1H3
InChIKeyIFXJRWONBKCFIK-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.75
Rot. Bonds6

About [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate (PubChem CID 16645467) has the molecular formula C19H13NO8 and a molecular weight of 383.31 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
PubChem CID16645467
Molecular FormulaC19H13NO8
Molecular Weight383.31 g/mol
Exact Mass383.06
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C19H13NO8/c1-26-14-5-2-11(3-6-14)16(21)10-27-18(22)15-9-12-8-13(20(24)25)4-7-17(12)28-19(15)23/h2-9H,10H2,1H3
InChIKeyIFXJRWONBKCFIK-UHFFFAOYSA-N
XLogP2.75
TPSA125.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.75
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

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
(2-naphthalen-1-yl-2-oxoethyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 991777
(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate
CID 174985486
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
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
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate (CID 16645467) is [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate is COc1ccc(C(=O)COC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate?
The InChIKey is IFXJRWONBKCFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO8/c1-26-14-5-2-11(3-6-14)16(21)10-27-18(22)15-9-12-8-13(20(24)25)4-7-17(12)28-19(15)23/h2-9H,10H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate has a molecular weight of 383.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 16645467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).