(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide

C18H14Cl3NO2 — CID 108764745

IUPAC(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC1CCOc2ccc(Cl)cc21
InChIInChI=1S/C18H14Cl3NO2/c19-12-4-5-17-14(9-12)16(7-8-24-17)22-18(23)6-2-11-1-3-13(20)10-15(11)21/h1-6,9-10,16H,7-8H2,(H,22,23)/b6-2+
InChIKeyQVMBCZYRWZOHDM-QHHAFSJGSA-N
MW382.67 g/mol
LogP5.30
Rot. Bonds3

About (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 108764745) has the molecular formula C18H14Cl3NO2 and a molecular weight of 382.67 g/mol. Its IUPAC name is (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID108764745
Molecular FormulaC18H14Cl3NO2
Molecular Weight382.67 g/mol
Exact Mass381.01
IUPAC Name(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC1CCOc2ccc(Cl)cc21
InChIInChI=1S/C18H14Cl3NO2/c19-12-4-5-17-14(9-12)16(7-8-24-17)22-18(23)6-2-11-1-3-13(20)10-15(11)21/h1-6,9-10,16H,7-8H2,(H,22,23)/b6-2+
InChIKeyQVMBCZYRWZOHDM-QHHAFSJGSA-N
XLogP5.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757471
(E)-3-(2-chlorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757177
[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108764762
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
3,4-dichloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764672
(E)-N-cycloheptyl-3-(2,4-dichlorophenyl)prop-2-enamide
CID 895594
(E)-N-cyclooctyl-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6042674
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
3-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1,1-diethylurea
CID 108742260
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 6082811
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2,3,4-trifluorobenzamide
CID 108742241
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide (CID 108764745) is (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC1CCOc2ccc(Cl)cc21.
What is the InChIKey of (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is QVMBCZYRWZOHDM-QHHAFSJGSA-N. The full InChI is InChI=1S/C18H14Cl3NO2/c19-12-4-5-17-14(9-12)16(7-8-24-17)22-18(23)6-2-11-1-3-13(20)10-15(11)21/h1-6,9-10,16H,7-8H2,(H,22,23)/b6-2+.
What are the key properties of (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 382.67 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108764745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).