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

C20H28ClNO4 — CID 91943862

IUPAC3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(C=CC(=O)NCC2CCOC(C)C2)cc1OC
InChIInChI=1S/C20H28ClNO4/c1-4-8-26-20-17(21)11-15(12-18(20)24-3)5-6-19(23)22-13-16-7-9-25-14(2)10-16/h5-6,11-12,14,16H,4,7-10,13H2,1-3H3,(H,22,23)
InChIKeyMVWKLGVFKWEFPX-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.08
Rot. Bonds8

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

3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide (PubChem CID 91943862) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide
PubChem CID91943862
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(C=CC(=O)NCC2CCOC(C)C2)cc1OC
InChIInChI=1S/C20H28ClNO4/c1-4-8-26-20-17(21)11-15(12-18(20)24-3)5-6-19(23)22-13-16-7-9-25-14(2)10-16/h5-6,11-12,14,16H,4,7-10,13H2,1-3H3,(H,22,23)
InChIKeyMVWKLGVFKWEFPX-UHFFFAOYSA-N
XLogP4.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.08
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

[(3R)-2-oxooxolan-3-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848030
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 30862457
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526930
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
CID 55836151
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 9487305
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775732

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide (CID 91943862) is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide is CCCOc1c(Cl)cc(C=CC(=O)NCC2CCOC(C)C2)cc1OC.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide?
The InChIKey is MVWKLGVFKWEFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-4-8-26-20-17(21)11-15(12-18(20)24-3)5-6-19(23)22-13-16-7-9-25-14(2)10-16/h5-6,11-12,14,16H,4,7-10,13H2,1-3H3,(H,22,23).
What are the key properties of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide?
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide has a molecular weight of 381.90 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-methyloxan-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 91943862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).