(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide

C17H14ClNO4 — CID 9227583

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NOCc1ccccc1
InChIInChI=1S/C17H14ClNO4/c18-14-8-13(9-15-17(14)22-11-21-15)6-7-16(20)19-23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)/b7-6+
InChIKeyHLWJIXLMKDAEAG-VOTSOKGWSA-N
MW331.75 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide (PubChem CID 9227583) has the molecular formula C17H14ClNO4 and a molecular weight of 331.75 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
PubChem CID9227583
Molecular FormulaC17H14ClNO4
Molecular Weight331.75 g/mol
Exact Mass331.06
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NOCc1ccccc1
InChIInChI=1S/C17H14ClNO4/c18-14-8-13(9-15-17(14)22-11-21-15)6-7-16(20)19-23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)/b7-6+
InChIKeyHLWJIXLMKDAEAG-VOTSOKGWSA-N
XLogP3.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide
CID 78906732
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661014
pyridin-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865634
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678064
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide (CID 9227583) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NOCc1ccccc1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide?
The InChIKey is HLWJIXLMKDAEAG-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-14-8-13(9-15-17(14)22-11-21-15)6-7-16(20)19-23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)/b7-6+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide has a molecular weight of 331.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide is sourced from PubChem (CID 9227583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).