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

C19H12ClNO4 — CID 5337275

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClNO4/c20-15-5-1-14(2-6-15)19-12-10-17(25-19)9-11-18(22)13-3-7-16(8-4-13)21(23)24/h1-12H/b11-9+
InChIKeyWQDCPZUJNXDONT-PKNBQFBNSA-N
MW353.76 g/mol
LogP5.40
Rot. Bonds5

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5337275) has the molecular formula C19H12ClNO4 and a molecular weight of 353.76 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5337275
Molecular FormulaC19H12ClNO4
Molecular Weight353.76 g/mol
Exact Mass353.05
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12ClNO4/c20-15-5-1-14(2-6-15)19-12-10-17(25-19)9-11-18(22)13-3-7-16(8-4-13)21(23)24/h1-12H/b11-9+
InChIKeyWQDCPZUJNXDONT-PKNBQFBNSA-N
XLogP5.40
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.76
LogP ≤ 55.40
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)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19558979
1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-en-1-one
CID 2873345
N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528869
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 5350565
(E)-1-(2-nitrophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19561002
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-cyclohexylphenyl)prop-2-en-1-one
CID 16649181
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
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-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 5337275) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is WQDCPZUJNXDONT-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H12ClNO4/c20-15-5-1-14(2-6-15)19-12-10-17(25-19)9-11-18(22)13-3-7-16(8-4-13)21(23)24/h1-12H/b11-9+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 353.76 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5337275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).