(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C21H19NO5 — CID 66573598

IUPAC(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C21H19NO5/c1-21(2)13-12-17-19(26-3)11-9-16(20(17)27-21)18(23)10-6-14-4-7-15(8-5-14)22(24)25/h4-13H,1-3H3/b10-6+
InChIKeyPALBZFWGBZNKQP-UXBLZVDNSA-N
MW365.39 g/mol
LogP4.68
Rot. Bonds5

About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 66573598) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID66573598
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C21H19NO5/c1-21(2)13-12-17-19(26-3)11-9-16(20(17)27-21)18(23)10-6-14-4-7-15(8-5-14)22(24)25/h4-13H,1-3H3/b10-6+
InChIKeyPALBZFWGBZNKQP-UXBLZVDNSA-N
XLogP4.68
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 66573598) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is PALBZFWGBZNKQP-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H19NO5/c1-21(2)13-12-17-19(26-3)11-9-16(20(17)27-21)18(23)10-6-14-4-7-15(8-5-14)22(24)25/h4-13H,1-3H3/b10-6+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 365.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 66573598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).