(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate

C21H18ClNO6 — CID 4680999

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2cc1C(C)C
InChIInChI=1S/C21H18ClNO6/c1-11(2)16-9-17-13(7-20(24)29-19(17)6-12(16)3)10-28-21(25)15-5-4-14(23(26)27)8-18(15)22/h4-9,11H,10H2,1-3H3
InChIKeyGGHAYZIONFVFDD-UHFFFAOYSA-N
MW415.83 g/mol
LogP5.14
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate (PubChem CID 4680999) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
PubChem CID4680999
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2cc1C(C)C
InChIInChI=1S/C21H18ClNO6/c1-11(2)16-9-17-13(7-20(24)29-19(17)6-12(16)3)10-28-21(25)15-5-4-14(23(26)27)8-18(15)22/h4-9,11H,10H2,1-3H3
InChIKeyGGHAYZIONFVFDD-UHFFFAOYSA-N
XLogP5.14
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.83
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate
CID 8879934
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 35835269
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4002009

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate (CID 4680999) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate?
The InChIKey is GGHAYZIONFVFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-11(2)16-9-17-13(7-20(24)29-19(17)6-12(16)3)10-28-21(25)15-5-4-14(23(26)27)8-18(15)22/h4-9,11H,10H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate has a molecular weight of 415.83 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 4680999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).