(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide

C22H13Cl2NO3 — CID 46496427

IUPAC(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)Nc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C22H13Cl2NO3/c23-17-7-3-5-14(21(17)24)9-11-20(26)25-18-12-16-15-6-2-1-4-13(15)8-10-19(16)28-22(18)27/h1-12H,(H,25,26)/b11-9+
InChIKeyFIRUTIXCGXFSDV-PKNBQFBNSA-N
MW410.26 g/mol
LogP5.90
Rot. Bonds3

About (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide (PubChem CID 46496427) has the molecular formula C22H13Cl2NO3 and a molecular weight of 410.26 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
PubChem CID46496427
Molecular FormulaC22H13Cl2NO3
Molecular Weight410.26 g/mol
Exact Mass409.03
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)Nc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C22H13Cl2NO3/c23-17-7-3-5-14(21(17)24)9-11-20(26)25-18-12-16-15-6-2-1-4-13(15)8-10-19(16)28-22(18)27/h1-12H,(H,25,26)/b11-9+
InChIKeyFIRUTIXCGXFSDV-PKNBQFBNSA-N
XLogP5.90
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dichlorophenyl)-N-(2-oxochromen-3-yl)prop-2-enamide
CID 5082597
(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496423
3-naphthalen-1-yl-N-[2-(3-naphthalen-1-ylprop-2-enoylamino)phenyl]prop-2-enamide
CID 4233655
N-(5-acetamido-2-chlorophenyl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 75842438
2,3-dichloro-N-(2-oxochromen-3-yl)benzamide
CID 4025638
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3258462
3,4-dimethyl-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 4558442
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
N-(2,5-dichlorophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3692477
3-(2,3-dichlorophenyl)-N-(2,6-difluorophenyl)prop-2-enamide
CID 76859976
2-(3-chlorobenzoyl)benzo[f]chromen-3-one
CID 42637349
(E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 17371694

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide (CID 46496427) is (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1Cl)Nc1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
The InChIKey is FIRUTIXCGXFSDV-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H13Cl2NO3/c23-17-7-3-5-14(21(17)24)9-11-20(26)25-18-12-16-15-6-2-1-4-13(15)8-10-19(16)28-22(18)27/h1-12H,(H,25,26)/b11-9+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide has a molecular weight of 410.26 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide is sourced from PubChem (CID 46496427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).