(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one

C17H15NO5 — CID 19561012

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15NO5/c1-22-13-8-10-17(23-2)12(11-13)7-9-16(19)14-5-3-4-6-15(14)18(20)21/h3-11H,1-2H3/b9-7+
InChIKeyQCTYEELEVKYHCJ-VQHVLOKHSA-N
MW313.31 g/mol
LogP3.51
Rot. Bonds6

About (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19561012) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19561012
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15NO5/c1-22-13-8-10-17(23-2)12(11-13)7-9-16(19)14-5-3-4-6-15(14)18(20)21/h3-11H,1-2H3/b9-7+
InChIKeyQCTYEELEVKYHCJ-VQHVLOKHSA-N
XLogP3.51
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.51
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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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-1-(2-tert-butylsulfanylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 102597933
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26556275
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
3-(2,5-dimethoxyphenyl)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866968
(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562657

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one (CID 19561012) is (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is QCTYEELEVKYHCJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-13-8-10-17(23-2)12(11-13)7-9-16(19)14-5-3-4-6-15(14)18(20)21/h3-11H,1-2H3/b9-7+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 313.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19561012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).