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

C21H16Cl2O4 — CID 6281613

IUPAC(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c(OC)c1
InChIInChI=1S/C21H16Cl2O4/c1-25-14-6-9-15(20(12-14)26-2)18(24)10-7-13-8-11-19(27-13)16-4-3-5-17(22)21(16)23/h3-12H,1-2H3/b10-7+
InChIKeyUMNXLDPYNLHUGW-JXMROGBWSA-N
MW403.26 g/mol
LogP6.17
Rot. Bonds6

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

(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6281613) has the molecular formula C21H16Cl2O4 and a molecular weight of 403.26 g/mol. Its IUPAC name is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6281613
Molecular FormulaC21H16Cl2O4
Molecular Weight403.26 g/mol
Exact Mass402.04
IUPAC Name(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c(OC)c1
InChIInChI=1S/C21H16Cl2O4/c1-25-14-6-9-15(20(12-14)26-2)18(24)10-7-13-8-11-19(27-13)16-4-3-5-17(22)21(16)23/h3-12H,1-2H3/b10-7+
InChIKeyUMNXLDPYNLHUGW-JXMROGBWSA-N
XLogP6.17
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 3646960
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
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
3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 3124816
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4710043
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329
1-[5-(2,3-dichlorophenyl)furan-2-yl]-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 3444153

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (CID 6281613) is (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)c(OC)c1.
What is the InChIKey of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UMNXLDPYNLHUGW-JXMROGBWSA-N. The full InChI is InChI=1S/C21H16Cl2O4/c1-25-14-6-9-15(20(12-14)26-2)18(24)10-7-13-8-11-19(27-13)16-4-3-5-17(22)21(16)23/h3-12H,1-2H3/b10-7+.
What are the key properties of (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 403.26 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6281613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).