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

C19H11Cl2NO4 — CID 4736214

IUPAC3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11Cl2NO4/c20-13-4-7-17(21)16(11-13)19-9-6-15(26-19)5-8-18(23)12-2-1-3-14(10-12)22(24)25/h1-11H
InChIKeyXVPLBFVFVMSQHB-UHFFFAOYSA-N
MW388.21 g/mol
LogP6.06
Rot. Bonds5

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

3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 4736214) has the molecular formula C19H11Cl2NO4 and a molecular weight of 388.21 g/mol. Its IUPAC name is 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID4736214
Molecular FormulaC19H11Cl2NO4
Molecular Weight388.21 g/mol
Exact Mass387.01
IUPAC Name3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11Cl2NO4/c20-13-4-7-17(21)16(11-13)19-9-6-15(26-19)5-8-18(23)12-2-1-3-14(10-12)22(24)25/h1-11H
InChIKeyXVPLBFVFVMSQHB-UHFFFAOYSA-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

1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 3283792
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5342442
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one
CID 4709797
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
1-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 2914905
N-[4-[3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 4736219
N-[4-[3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 2953430
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one (CID 4736214) is 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is XVPLBFVFVMSQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2NO4/c20-13-4-7-17(21)16(11-13)19-9-6-15(26-19)5-8-18(23)12-2-1-3-14(10-12)22(24)25/h1-11H.
What are the key properties of 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one?
3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)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 3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4736214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).