3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide

C27H16ClNO4 — CID 3989405

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H16ClNO4/c28-17-10-8-16(9-11-17)23-14-12-18(33-23)13-15-24(30)29-22-7-3-6-21-25(22)27(32)20-5-2-1-4-19(20)26(21)31/h1-15H,(H,29,30)
InChIKeyHLENAPFBOFJAHW-UHFFFAOYSA-N
MW453.88 g/mol
LogP6.03
Rot. Bonds4

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide (PubChem CID 3989405) has the molecular formula C27H16ClNO4 and a molecular weight of 453.88 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide
PubChem CID3989405
Molecular FormulaC27H16ClNO4
Molecular Weight453.88 g/mol
Exact Mass453.08
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H16ClNO4/c28-17-10-8-16(9-11-17)23-14-12-18(33-23)13-15-24(30)29-22-7-3-6-21-25(22)27(32)20-5-2-1-4-19(20)26(21)31/h1-15H,(H,29,30)
InChIKeyHLENAPFBOFJAHW-UHFFFAOYSA-N
XLogP6.03
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-bromophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 22780629
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 22778031
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4997463
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]prop-2-enamide
CID 22782307
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
CID 17098716
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3988299
N-(2,5-dichlorophenyl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3673672
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3913972
N-[(2-butan-2-ylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5224357
N-[3-[3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoylamino]phenyl]thiophene-2-carboxamide
CID 4655342
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-sulfanylphenyl)carbamothioyl]prop-2-enamide
CID 17103938

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide (CID 3989405) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide?
The InChIKey is HLENAPFBOFJAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClNO4/c28-17-10-8-16(9-11-17)23-14-12-18(33-23)13-15-24(30)29-22-7-3-6-21-25(22)27(32)20-5-2-1-4-19(20)26(21)31/h1-15H,(H,29,30).
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide?
3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide has a molecular weight of 453.88 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-(9,10-dioxoanthracen-1-yl)prop-2-enamide is sourced from PubChem (CID 3989405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).