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

C21H20FNO3 — CID 155181478

IUPACethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3/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/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25)/b12-4+
InChIKeyWLSGKZJNWHHLSA-UUILKARUSA-N
MW353.39 g/mol
LogP3.82
Rot. Bonds5

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

ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 155181478) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID155181478
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Nameethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3/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/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25)/b12-4+
InChIKeyWLSGKZJNWHHLSA-UUILKARUSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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?
The IUPAC name of ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 155181478) is ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=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?
The InChIKey is WLSGKZJNWHHLSA-UUILKARUSA-N. The full InChI is InChI=1S/C21H20FNO3/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/h3-6,8-10,12-13,19H,2,7,11H2,1H3,(H,23,25)/b12-4+.
What are the key properties of ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
ethyl (E)-3-[1-[(4-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 353.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 155181478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).