N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide

C26H29Cl2N3O3 — CID 155181103

IUPACN'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
SMILESNC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C26H29Cl2N3O3/c27-19-14-20(28)16-21(15-19)30-26(34)12-8-17-7-10-22-18(13-17)9-11-23(22)31-25(33)6-4-2-1-3-5-24(29)32/h7-8,10,12-16,23H,1-6,9,11H2,(H2,29,32)(H,30,34)(H,31,33)/b12-8+
InChIKeyAAQSYVKLTPLEKL-XYOKQWHBSA-N
MW502.44 g/mol
LogP5.57
Rot. Bonds11

About N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide

N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide (PubChem CID 155181103) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide.

Molecular Properties

Compound NameN'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
PubChem CID155181103
Molecular FormulaC26H29Cl2N3O3
Molecular Weight502.44 g/mol
Exact Mass501.16
IUPAC NameN'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
SMILESNC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C26H29Cl2N3O3/c27-19-14-20(28)16-21(15-19)30-26(34)12-8-17-7-10-22-18(13-17)9-11-23(22)31-25(33)6-4-2-1-3-5-24(29)32/h7-8,10,12-16,23H,1-6,9,11H2,(H2,29,32)(H,30,34)(H,31,33)/b12-8+
InChIKeyAAQSYVKLTPLEKL-XYOKQWHBSA-N
XLogP5.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
The IUPAC name of N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide (CID 155181103) is N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide.
What is the SMILES notation for N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
The canonical SMILES for N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide is NC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
The InChIKey is AAQSYVKLTPLEKL-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3/c27-19-14-20(28)16-21(15-19)30-26(34)12-8-17-7-10-22-18(13-17)9-11-23(22)31-25(33)6-4-2-1-3-5-24(29)32/h7-8,10,12-16,23H,1-6,9,11H2,(H2,29,32)(H,30,34)(H,31,33)/b12-8+.
What are the key properties of N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide?
N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide has a molecular weight of 502.44 g/mol, XLogP of 5.57, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide is sourced from PubChem (CID 155181103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).