(E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide

C21H19NO4 — CID 89224606

IUPAC(E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
SMILESCC#CCOc1cc(/C=C/C(=O)Nc2ccccc2C=O)ccc1OC
InChIInChI=1S/C21H19NO4/c1-3-4-13-26-20-14-16(9-11-19(20)25-2)10-12-21(24)22-18-8-6-5-7-17(18)15-23/h5-12,14-15H,13H2,1-2H3,(H,22,24)/b12-10+
InChIKeyAEDIVUXTGQZGHZ-ZRDIBKRKSA-N
MW349.39 g/mol
LogP3.56
Rot. Bonds7

About (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide

(E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide (PubChem CID 89224606) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
PubChem CID89224606
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
SMILESCC#CCOc1cc(/C=C/C(=O)Nc2ccccc2C=O)ccc1OC
InChIInChI=1S/C21H19NO4/c1-3-4-13-26-20-14-16(9-11-19(20)25-2)10-12-21(24)22-18-8-6-5-7-17(18)15-23/h5-12,14-15H,13H2,1-2H3,(H,22,24)/b12-10+
InChIKeyAEDIVUXTGQZGHZ-ZRDIBKRKSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 89064888
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90574858
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide (CID 89224606) is (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide is CC#CCOc1cc(/C=C/C(=O)Nc2ccccc2C=O)ccc1OC.
What is the InChIKey of (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide?
The InChIKey is AEDIVUXTGQZGHZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-4-13-26-20-14-16(9-11-19(20)25-2)10-12-21(24)22-18-8-6-5-7-17(18)15-23/h5-12,14-15H,13H2,1-2H3,(H,22,24)/b12-10+.
What are the key properties of (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide?
(E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide has a molecular weight of 349.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-but-2-ynoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide is sourced from PubChem (CID 89224606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).