(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate

C19H14ClNO7 — CID 8708284

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14ClNO7/c1-10-5-17-13(8-14(10)20)12(7-18(22)28-17)9-27-19(23)11-3-4-16(26-2)15(6-11)21(24)25/h3-8H,9H2,1-2H3
InChIKeyGJXOPDKCNHYWPY-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.03
Rot. Bonds5

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate (PubChem CID 8708284) has the molecular formula C19H14ClNO7 and a molecular weight of 403.77 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
PubChem CID8708284
Molecular FormulaC19H14ClNO7
Molecular Weight403.77 g/mol
Exact Mass403.05
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H14ClNO7/c1-10-5-17-13(8-14(10)20)12(7-18(22)28-17)9-27-19(23)11-3-4-16(26-2)15(6-11)21(24)25/h3-8H,9H2,1-2H3
InChIKeyGJXOPDKCNHYWPY-UHFFFAOYSA-N
XLogP4.03
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.03
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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate (CID 8708284) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1[N+](=O)[O-].
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is GJXOPDKCNHYWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO7/c1-10-5-17-13(8-14(10)20)12(7-18(22)28-17)9-27-19(23)11-3-4-16(26-2)15(6-11)21(24)25/h3-8H,9H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 403.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8708284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).