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

C28H32Cl2N2O4 — CID 155181468

IUPACethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C28H32Cl2N2O4/c1-2-36-28(35)8-6-4-3-5-7-26(33)32-25-13-11-20-15-19(9-12-24(20)25)10-14-27(34)31-23-17-21(29)16-22(30)18-23/h9-10,12,14-18,25H,2-8,11,13H2,1H3,(H,31,34)(H,32,33)/b14-10+
InChIKeyIWXVDKKQKXVUOC-GXDHUFHOSA-N
MW531.48 g/mol
LogP6.65
Rot. Bonds12

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

ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate (PubChem CID 155181468) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate
PubChem CID155181468
Molecular FormulaC28H32Cl2N2O4
Molecular Weight531.48 g/mol
Exact Mass530.17
IUPAC Nameethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21
InChIInChI=1S/C28H32Cl2N2O4/c1-2-36-28(35)8-6-4-3-5-7-26(33)32-25-13-11-20-15-19(9-12-24(20)25)10-14-27(34)31-23-17-21(29)16-22(30)18-23/h9-10,12,14-18,25H,2-8,11,13H2,1H3,(H,31,34)(H,32,33)/b14-10+
InChIKeyIWXVDKKQKXVUOC-GXDHUFHOSA-N
XLogP6.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate with MolForge

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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
8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoic acid
CID 155168526
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
ethyl (E)-3-[1-[(4-methoxybenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181465
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-N',N'-dipropylpentanediamide
CID 56552307
N-[(1S)-2,3-dihydro-1H-inden-1-yl]dodecanamide
CID 23624796
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
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181081
6-[3-[1-[[4-(diethylamino)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoylamino]hexanoic acid
CID 175185005
6-[[(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoyl]amino]hexanoic acid
CID 155181441
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
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 ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate?
The IUPAC name of ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate (CID 155181468) is ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate.
What is the SMILES notation for ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate?
The canonical SMILES for ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate is CCOC(=O)CCCCCCC(=O)NC1CCc2cc(/C=C/C(=O)Nc3cc(Cl)cc(Cl)c3)ccc21.
What is the InChIKey of ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate?
The InChIKey is IWXVDKKQKXVUOC-GXDHUFHOSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4/c1-2-36-28(35)8-6-4-3-5-7-26(33)32-25-13-11-20-15-19(9-12-24(20)25)10-14-27(34)31-23-17-21(29)16-22(30)18-23/h9-10,12,14-18,25H,2-8,11,13H2,1H3,(H,31,34)(H,32,33)/b14-10+.
What are the key properties of ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate?
ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate has a molecular weight of 531.48 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[[5-[(E)-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 155181468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).