(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C22H22ClNO4 — CID 9404617

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1OC
InChIInChI=1S/C22H22ClNO4/c1-26-20-6-3-15(12-21(20)27-2)9-10-24-22(25)8-4-16-11-17-13-18(23)5-7-19(17)28-14-16/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,25)/b8-4+
InChIKeyVKJFSCGRABLMCJ-XBXARRHUSA-N
MW399.87 g/mol
LogP4.05
Rot. Bonds7

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 9404617) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID9404617
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1OC
InChIInChI=1S/C22H22ClNO4/c1-26-20-6-3-15(12-21(20)27-2)9-10-24-22(25)8-4-16-11-17-13-18(23)5-7-19(17)28-14-16/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,25)/b8-4+
InChIKeyVKJFSCGRABLMCJ-XBXARRHUSA-N
XLogP4.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.05
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

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443931
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 34908473
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 4646130
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 9404617) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1OC.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is VKJFSCGRABLMCJ-XBXARRHUSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-26-20-6-3-15(12-21(20)27-2)9-10-24-22(25)8-4-16-11-17-13-18(23)5-7-19(17)28-14-16/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,25)/b8-4+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 399.87 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9404617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).