ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C40H36F2N2O6 — CID 165096151

IUPACethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3.C19H16FNO3/c1-2-26-20(24)12-4-14-3-10-18-16(13-14)7-11-19(18)23-21(25)15-5-8-17(22)9-6-15;20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25);1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b12-4+;10-2+
InChIKeyXNSJTBWBNHQIFL-HUATUPCSSA-N
MW678.73 g/mol
LogP7.16
Rot. Bonds9

About ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 165096151) has the molecular formula C40H36F2N2O6 and a molecular weight of 678.73 g/mol. Its IUPAC name is ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Nameethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
PubChem CID165096151
Molecular FormulaC40H36F2N2O6
Molecular Weight678.73 g/mol
Exact Mass678.25
IUPAC Nameethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3.C19H16FNO3/c1-2-26-20(24)12-4-14-3-10-18-16(13-14)7-11-19(18)23-21(25)15-5-8-17(22)9-6-15;20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25);1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b12-4+;10-2+
InChIKeyXNSJTBWBNHQIFL-HUATUPCSSA-N
XLogP7.16
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-2-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]-5-[(propan-2-ylamino)methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527692
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid
CID 68603721
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-2-methylbenzamide;2,2,2-trifluoroacetic acid
CID 68606255
3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 69427916
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181081
(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181471
ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181478
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 161209427
bis((E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide);N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 161414205
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164949045
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)-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[(E)-3-(methylamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164964018

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The IUPAC name of ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 165096151) is ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.
What is the SMILES notation for ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The canonical SMILES for ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.O=C(O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
The InChIKey is XNSJTBWBNHQIFL-HUATUPCSSA-N. The full InChI is InChI=1S/C21H20FNO3.C19H16FNO3/c1-2-26-20(24)12-4-14-3-10-18-16(13-14)7-11-19(18)23-21(25)15-5-8-17(22)9-6-15;20-15-6-3-13(4-7-15)19(24)21-17-9-5-14-11-12(1-8-16(14)17)2-10-18(22)23/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25);1-4,6-8,10-11,17H,5,9H2,(H,21,24)(H,22,23)/b12-4+;10-2+.
What are the key properties of ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?
ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 678.73 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;(E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 165096151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).