8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid

C26H28Cl2N2O4 — CID 155168526

IUPAC8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C26H28Cl2N2O4/c27-19-14-20(28)16-21(15-19)29-25(32)12-8-17-7-10-22-18(13-17)9-11-23(22)30-24(31)5-3-1-2-4-6-26(33)34/h7-8,10,12-16,23H,1-6,9,11H2,(H,29,32)(H,30,31)(H,33,34)/b12-8+
InChIKeyBEXVIJQNWXYOCY-XYOKQWHBSA-N
MW503.43 g/mol
LogP6.17
Rot. Bonds11

About 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid

8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid (PubChem CID 155168526) has the molecular formula C26H28Cl2N2O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid
PubChem CID155168526
Molecular FormulaC26H28Cl2N2O4
Molecular Weight503.43 g/mol
Exact Mass502.14
IUPAC Name8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C26H28Cl2N2O4/c27-19-14-20(28)16-21(15-19)29-25(32)12-8-17-7-10-22-18(13-17)9-11-23(22)30-24(31)5-3-1-2-4-6-26(33)34/h7-8,10,12-16,23H,1-6,9,11H2,(H,29,32)(H,30,31)(H,33,34)/b12-8+
InChIKeyBEXVIJQNWXYOCY-XYOKQWHBSA-N
XLogP6.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 56.17
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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Related Compounds

N'-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
CID 155181103
ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate
CID 155181468
N'-(2-amino-4-fluorophenyl)-N-[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]octanediamide
CID 155181392
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
CID 175185005
4-(diethylamino)-N-[5-[(E)-3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 155168459
N-[(1S)-2,3-dihydro-1H-inden-1-yl]dodecanamide
CID 23624796
2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)acetamide
CID 119300808
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-N',N'-dipropylpentanediamide
CID 56552307
(E)-3-[1-[(5-chloro-1-benzothiophen-3-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 58614389
tert-butyl N-[5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165051742

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid?
The IUPAC name of 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid (CID 155168526) is 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid?
The InChIKey is BEXVIJQNWXYOCY-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4/c27-19-14-20(28)16-21(15-19)29-25(32)12-8-17-7-10-22-18(13-17)9-11-23(22)30-24(31)5-3-1-2-4-6-26(33)34/h7-8,10,12-16,23H,1-6,9,11H2,(H,29,32)(H,30,31)(H,33,34)/b12-8+.
What are the key properties of 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid?
8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid has a molecular weight of 503.43 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 155168526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).