tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one

C49H55F2NO5 — CID 164982984

IUPACtert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2C(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.O=C(/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1)CO
InChIInChI=1S/C28H33FO3.C21H22FNO2/c1-5-23(30)14-8-20-10-15-24-21(18-20)11-17-25(24)26(27(31)32-28(2,3)4)16-9-19-6-12-22(29)13-7-19;22-18-6-1-15(2-7-18)11-12-23-21-10-5-17-13-16(4-9-20(17)21)3-8-19(25)14-24/h6-8,10,12-15,18,25-26H,5,9,11,16-17H2,1-4H3;1-4,6-9,13,21,23-24H,5,10-12,14H2/b14-8+;8-3+
InChIKeyFTIWVMRNSPAKSS-VQIOFRKUSA-N
MW775.98 g/mol
LogP9.66
Rot. Bonds15

About tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one

tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one (PubChem CID 164982984) has the molecular formula C49H55F2NO5 and a molecular weight of 775.98 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one
PubChem CID164982984
Molecular FormulaC49H55F2NO5
Molecular Weight775.98 g/mol
Exact Mass775.40
IUPAC Nametert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one
SMILESCCC(=O)/C=C/c1ccc2c(c1)CCC2C(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.O=C(/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1)CO
InChIInChI=1S/C28H33FO3.C21H22FNO2/c1-5-23(30)14-8-20-10-15-24-21(18-20)11-17-25(24)26(27(31)32-28(2,3)4)16-9-19-6-12-22(29)13-7-19;22-18-6-1-15(2-7-18)11-12-23-21-10-5-17-13-16(4-9-20(17)21)3-8-19(25)14-24/h6-8,10,12-15,18,25-26H,5,9,11,16-17H2,1-4H3;1-4,6-9,13,21,23-24H,5,10-12,14H2/b14-8+;8-3+
InChIKeyFTIWVMRNSPAKSS-VQIOFRKUSA-N
XLogP9.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.98
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one with MolForge

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Related Compounds

Tannase
CID 165072956
1-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]ethanone;tert-butyl 2-[5-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 157808605
N-[5-[(E)-4-hydroxy-3-oxobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164950373
(E)-4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 165060691
Tannin acyl Hydrolase
CID 168010072
(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate
CID 164956360
(E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoic acid;4-fluoro-N-[5-[(E)-10-(methylamino)-3,10-dioxodec-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzamide
CID 165034706
(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;methyl (E)-10-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]-8-oxodec-9-enoate
CID 165077354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one (CID 164982984) is tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one is CCC(=O)/C=C/c1ccc2c(c1)CCC2C(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.O=C(/C=C/c1ccc2c(c1)CCC2NCCc1ccc(F)cc1)CO.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one?
The InChIKey is FTIWVMRNSPAKSS-VQIOFRKUSA-N. The full InChI is InChI=1S/C28H33FO3.C21H22FNO2/c1-5-23(30)14-8-20-10-15-24-21(18-20)11-17-25(24)26(27(31)32-28(2,3)4)16-9-19-6-12-22(29)13-7-19;22-18-6-1-15(2-7-18)11-12-23-21-10-5-17-13-16(4-9-20(17)21)3-8-19(25)14-24/h6-8,10,12-15,18,25-26H,5,9,11,16-17H2,1-4H3;1-4,6-9,13,21,23-24H,5,10-12,14H2/b14-8+;8-3+.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one?
tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one has a molecular weight of 775.98 g/mol, XLogP of 9.66, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-2-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]butanoate;(E)-4-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 164982984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).