(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

C21H17NO6 — CID 7812129

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C21H17NO6/c1-13-8-18-16(11-21(24)28-19(18)9-14(13)2)12-27-20(23)7-6-15-4-3-5-17(10-15)22(25)26/h3-11H,12H2,1-2H3/b7-6+
InChIKeyKYIILVGGDRSCBS-VOTSOKGWSA-N
MW379.37 g/mol
LogP4.07
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7812129) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7812129
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C21H17NO6/c1-13-8-18-16(11-21(24)28-19(18)9-14(13)2)12-27-20(23)7-6-15-4-3-5-17(10-15)22(25)26/h3-11H,12H2,1-2H3/b7-6+
InChIKeyKYIILVGGDRSCBS-VOTSOKGWSA-N
XLogP4.07
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3455660
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663087
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55326197
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 7812129) is (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is Cc1cc2oc(=O)cc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is KYIILVGGDRSCBS-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17NO6/c1-13-8-18-16(11-21(24)28-19(18)9-14(13)2)12-27-20(23)7-6-15-4-3-5-17(10-15)22(25)26/h3-11H,12H2,1-2H3/b7-6+.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 379.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7812129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).