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

C19H11Cl2NO4 — CID 19569102

IUPAC(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H11Cl2NO4/c20-16-8-3-13(11-17(16)21)18(23)9-6-15-7-10-19(26-15)12-1-4-14(5-2-12)22(24)25/h1-11H/b9-6+
InChIKeyGBCWMUPPFBAMRM-RMKNXTFCSA-N
MW388.21 g/mol
LogP6.06
Rot. Bonds5

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

(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 19569102) has the molecular formula C19H11Cl2NO4 and a molecular weight of 388.21 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
PubChem CID19569102
Molecular FormulaC19H11Cl2NO4
Molecular Weight388.21 g/mol
Exact Mass387.01
IUPAC Name(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H11Cl2NO4/c20-16-8-3-13(11-17(16)21)18(23)9-6-15-7-10-19(26-15)12-1-4-14(5-2-12)22(24)25/h1-11H/b9-6+
InChIKeyGBCWMUPPFBAMRM-RMKNXTFCSA-N
XLogP6.06
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.21
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19558979
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
2-[2-methoxy-4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenoxy]acetic acid
CID 16959797
N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528869
(E)-1-(2-nitrophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19561002
3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 4736214
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 19569102) is (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is GBCWMUPPFBAMRM-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H11Cl2NO4/c20-16-8-3-13(11-17(16)21)18(23)9-6-15-7-10-19(26-15)12-1-4-14(5-2-12)22(24)25/h1-11H/b9-6+.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one?
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 388.21 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19569102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).