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

C23H16N2O4 — CID 19558979

IUPAC(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H16N2O4/c26-22(17-3-7-19(8-4-17)24-15-1-2-16-24)13-11-21-12-14-23(29-21)18-5-9-20(10-6-18)25(27)28/h1-16H/b13-11+
InChIKeyFPRVWLDUZAIWSW-ACCUITESSA-N
MW384.39 g/mol
LogP5.54
Rot. Bonds6

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

(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19558979) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID19558979
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H16N2O4/c26-22(17-3-7-19(8-4-17)24-15-1-2-16-24)13-11-21-12-14-23(29-21)18-5-9-20(10-6-18)25(27)28/h1-16H/b13-11+
InChIKeyFPRVWLDUZAIWSW-ACCUITESSA-N
XLogP5.54
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 55.54
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-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-1-(2-nitrophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19561002
N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528869
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
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
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559056
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
N-[3-[3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 4736046
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19558979) is (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is FPRVWLDUZAIWSW-ACCUITESSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-22(17-3-7-19(8-4-17)24-15-1-2-16-24)13-11-21-12-14-23(29-21)18-5-9-20(10-6-18)25(27)28/h1-16H/b13-11+.
What are the key properties of (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 384.39 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).