(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C20H17NO5 — CID 71545003

IUPAC(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2O)O1
InChIInChI=1S/C20H17NO5/c1-20(2)12-11-16-18(26-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(7-4-13)21(24)25/h3-12,23H,1-2H3/b9-5+
InChIKeyOEPNEEPBUNSMSS-WEVVVXLNSA-N
MW351.36 g/mol
LogP4.38
Rot. Bonds4

About (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 71545003) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID71545003
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2O)O1
InChIInChI=1S/C20H17NO5/c1-20(2)12-11-16-18(26-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(7-4-13)21(24)25/h3-12,23H,1-2H3/b9-5+
InChIKeyOEPNEEPBUNSMSS-WEVVVXLNSA-N
XLogP4.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 71545003) is (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one is CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2O)O1.
What is the InChIKey of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is OEPNEEPBUNSMSS-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H17NO5/c1-20(2)12-11-16-18(26-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(7-4-13)21(24)25/h3-12,23H,1-2H3/b9-5+.
What are the key properties of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 351.36 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 71545003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).