(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide

C20H21ClFNO3 — CID 26241433

IUPAC(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)NCc2ccccc2F)cc1OC
InChIInChI=1S/C20H21ClFNO3/c1-3-10-26-20-16(21)11-14(12-18(20)25-2)8-9-19(24)23-13-15-6-4-5-7-17(15)22/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)/b9-8+
InChIKeyGOUXHJVOZLAWTD-CMDGGOBGSA-N
MW377.84 g/mol
LogP4.61
Rot. Bonds8

About (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide (PubChem CID 26241433) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
PubChem CID26241433
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)NCc2ccccc2F)cc1OC
InChIInChI=1S/C20H21ClFNO3/c1-3-10-26-20-16(21)11-14(12-18(20)25-2)8-9-19(24)23-13-15-6-4-5-7-17(15)22/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)/b9-8+
InChIKeyGOUXHJVOZLAWTD-CMDGGOBGSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848063
(E)-N-[2-[acetyl(methyl)amino]phenyl]-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enamide
CID 86971564
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide
CID 55706399
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide (CID 26241433) is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide is CCCOc1c(Cl)cc(/C=C/C(=O)NCc2ccccc2F)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is GOUXHJVOZLAWTD-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-3-10-26-20-16(21)11-14(12-18(20)25-2)8-9-19(24)23-13-15-6-4-5-7-17(15)22/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)/b9-8+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 377.84 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 26241433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).