4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C24H14Cl2O5 — CID 4710043

IUPAC4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=CC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)o2)cc1
InChIInChI=1S/C24H14Cl2O5/c25-18-3-1-2-17(23(18)26)21-12-13-22(31-21)19(27)10-8-16-9-11-20(30-16)14-4-6-15(7-5-14)24(28)29/h1-13H,(H,28,29)
InChIKeyNZDUTBVBKWTBIX-UHFFFAOYSA-N
MW453.28 g/mol
LogP7.11
Rot. Bonds6

About 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 4710043) has the molecular formula C24H14Cl2O5 and a molecular weight of 453.28 g/mol. Its IUPAC name is 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID4710043
Molecular FormulaC24H14Cl2O5
Molecular Weight453.28 g/mol
Exact Mass452.02
IUPAC Name4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=CC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)o2)cc1
InChIInChI=1S/C24H14Cl2O5/c25-18-3-1-2-17(23(18)26)21-12-13-22(31-21)19(27)10-8-16-9-11-20(30-16)14-4-6-15(7-5-14)24(28)29/h1-13H,(H,28,29)
InChIKeyNZDUTBVBKWTBIX-UHFFFAOYSA-N
XLogP7.11
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.28
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,3-dichlorophenyl)furan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444153
3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 3124816
3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 4022305
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 94034259
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444003
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 6281613
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 3507107
(E)-N-carbamothioyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 132591100
2-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17103608
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 3283792
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3377513

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 4710043) is 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=CC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)o2)cc1.
What is the InChIKey of 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is NZDUTBVBKWTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2O5/c25-18-3-1-2-17(23(18)26)21-12-13-22(31-21)19(27)10-8-16-9-11-20(30-16)14-4-6-15(7-5-14)24(28)29/h1-13H,(H,28,29).
What are the key properties of 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 453.28 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4710043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).