(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate

C20H16ClNO7 — CID 155510742

IUPAC(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClNO7/c1-3-27-17-7-5-13-11(2)8-18(23)29-19(13)14(17)10-28-20(24)12-4-6-15(21)16(9-12)22(25)26/h4-9H,3,10H2,1-2H3
InChIKeyWMJIPXQZDRJYIX-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.42
Rot. Bonds6

About (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate

(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate (PubChem CID 155510742) has the molecular formula C20H16ClNO7 and a molecular weight of 417.80 g/mol. Its IUPAC name is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
PubChem CID155510742
Molecular FormulaC20H16ClNO7
Molecular Weight417.80 g/mol
Exact Mass417.06
IUPAC Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClNO7/c1-3-27-17-7-5-13-11(2)8-18(23)29-19(13)14(17)10-28-20(24)12-4-6-15(21)16(9-12)22(25)26/h4-9H,3,10H2,1-2H3
InChIKeyWMJIPXQZDRJYIX-UHFFFAOYSA-N
XLogP4.42
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-Ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
CID 162645498
(2-Ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-chloro-5-nitrobenzoate
CID 162645868
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 66573599
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1298505
4-(4-methoxyphenyl)-7-[2-(3-nitrophenyl)-2-oxoethoxy]-2H-chromen-2-one
CID 2207197
8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 4-chloro-2-nitrobenzoate
CID 1190032
(E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7514902
7-methoxy-8-[(E)-3-(4-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 56677114
8-chloro-7-[(2-methoxy-5-nitrobenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CID 1324123
7-methoxy-3-(4-nitrophenyl)-2H-chromen-2-one
CID 934809
4-[3-(2,4-Dimethoxyphenyl)acryloyl]phenyl 3-nitrobenzenecarboxylate
CID 6176729
3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 3-nitrobenzoate
CID 1308385

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate (CID 155510742) is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate is CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
The InChIKey is WMJIPXQZDRJYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO7/c1-3-27-17-7-5-13-11(2)8-18(23)29-19(13)14(17)10-28-20(24)12-4-6-15(21)16(9-12)22(25)26/h4-9H,3,10H2,1-2H3.
What are the key properties of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate has a molecular weight of 417.80 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 155510742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).