(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate

C21H15NO7 — CID 19172540

IUPAC(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC(=O)c1c(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C21H15NO7/c1-12-10-19(25)29-21-16(12)7-8-17(20(21)13(2)23)28-18(24)9-6-14-4-3-5-15(11-14)22(26)27/h3-11H,1-2H3/b9-6+
InChIKeyBJNWAHBIUXRYFJ-RMKNXTFCSA-N
MW393.35 g/mol
LogP3.83
Rot. Bonds5

About (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate

(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 19172540) has the molecular formula C21H15NO7 and a molecular weight of 393.35 g/mol. Its IUPAC name is (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID19172540
Molecular FormulaC21H15NO7
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC(=O)c1c(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C21H15NO7/c1-12-10-19(25)29-21-16(12)7-8-17(20(21)13(2)23)28-18(24)9-6-14-4-3-5-15(11-14)22(26)27/h3-11H,1-2H3/b9-6+
InChIKeyBJNWAHBIUXRYFJ-RMKNXTFCSA-N
XLogP3.83
TPSA116.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-(3-nitrophenyl)prop-2-enoate
CID 4285368
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 14398361
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8910672
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7917069
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7987948
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198913
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547

Frequently Asked Questions

What is the IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate (CID 19172540) is (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate is CC(=O)c1c(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc2c(C)cc(=O)oc12.
What is the InChIKey of (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BJNWAHBIUXRYFJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H15NO7/c1-12-10-19(25)29-21-16(12)7-8-17(20(21)13(2)23)28-18(24)9-6-14-4-3-5-15(11-14)22(26)27/h3-11H,1-2H3/b9-6+.
What are the key properties of (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate?
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 393.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 19172540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).