N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide

C35H34N2O3 — CID 139602202

IUPACN-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2cccnc2OCC=Cc2ccccc2)c1
InChIInChI=1S/C35H34N2O3/c1-3-28-16-9-17-29(4-2)34(28)37-33(39)25-27-14-8-18-31(24-27)32(38)21-20-30-19-10-22-36-35(30)40-23-11-15-26-12-6-5-7-13-26/h5-22,24H,3-4,23,25H2,1-2H3,(H,37,39)
InChIKeyMMESARRGQWJSSR-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.38
Rot. Bonds12

About N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide

N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide (PubChem CID 139602202) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide
PubChem CID139602202
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC NameN-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2cccnc2OCC=Cc2ccccc2)c1
InChIInChI=1S/C35H34N2O3/c1-3-28-16-9-17-29(4-2)34(28)37-33(39)25-27-14-8-18-31(24-27)32(38)21-20-30-19-10-22-36-35(30)40-23-11-15-26-12-6-5-7-13-26/h5-22,24H,3-4,23,25H2,1-2H3,(H,37,39)
InChIKeyMMESARRGQWJSSR-UHFFFAOYSA-N
XLogP7.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.38
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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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide (CID 139602202) is N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide is CCc1cccc(CC)c1NC(=O)Cc1cccc(C(=O)C=Cc2cccnc2OCC=Cc2ccccc2)c1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?
The InChIKey is MMESARRGQWJSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-3-28-16-9-17-29(4-2)34(28)37-33(39)25-27-14-8-18-31(24-27)32(38)21-20-30-19-10-22-36-35(30)40-23-11-15-26-12-6-5-7-13-26/h5-22,24H,3-4,23,25H2,1-2H3,(H,37,39).
What are the key properties of N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide?
N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 530.67 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[3-[3-[2-(3-phenylprop-2-enoxy)-3-pyridinyl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 139602202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).