(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

C21H22ClNO5 — CID 26500618

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H22ClNO5/c1-13(2)28-21-16(22)8-14(9-19(21)25-3)5-7-20(24)23-11-15-4-6-17-18(10-15)27-12-26-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)/b7-5+
InChIKeyUGHPBYXOKXUPAW-FNORWQNLSA-N
MW403.86 g/mol
LogP4.19
Rot. Bonds7

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 26500618) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID26500618
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H22ClNO5/c1-13(2)28-21-16(22)8-14(9-19(21)25-3)5-7-20(24)23-11-15-4-6-17-18(10-15)27-12-26-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)/b7-5+
InChIKeyUGHPBYXOKXUPAW-FNORWQNLSA-N
XLogP4.19
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide
CID 39587016
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483458
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentylprop-2-enamide
CID 31482682
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42982723
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2094286
1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8766247
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide (CID 26500618) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc(Cl)c1OC(C)C.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is UGHPBYXOKXUPAW-FNORWQNLSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-13(2)28-21-16(22)8-14(9-19(21)25-3)5-7-20(24)23-11-15-4-6-17-18(10-15)27-12-26-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)/b7-5+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 403.86 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 26500618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).