1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one

C21H17NO6 — CID 2914905

IUPAC1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C21H17NO6/c1-26-20-10-6-14(13-21(20)27-2)18(23)9-7-17-8-11-19(28-17)15-4-3-5-16(12-15)22(24)25/h3-13H,1-2H3
InChIKeyFQVBOCSQJHHEES-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.77
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one

1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 2914905) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
PubChem CID2914905
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C21H17NO6/c1-26-20-10-6-14(13-21(20)27-2)18(23)9-7-17-8-11-19(28-17)15-4-3-5-16(12-15)22(24)25/h3-13H,1-2H3
InChIKeyFQVBOCSQJHHEES-UHFFFAOYSA-N
XLogP4.77
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
CID 16959797
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5021020
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561030
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 3283792
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 2914905) is 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is FQVBOCSQJHHEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-26-20-10-6-14(13-21(20)27-2)18(23)9-7-17-8-11-19(28-17)15-4-3-5-16(12-15)22(24)25/h3-13H,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 379.37 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 2914905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).