(E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one

C24H32FO2P — CID 59878802

IUPAC(E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one
SMILESCCCC/C=C\C[C@H]1C(OP)CC(F)[C@@H]1/C=C/C(=O)C1Cc2ccccc2C1
InChIInChI=1S/C24H32FO2P/c1-2-3-4-5-6-11-21-20(22(25)16-24(21)27-28)12-13-23(26)19-14-17-9-7-8-10-18(17)15-19/h5-10,12-13,19-22,24H,2-4,11,14-16,28H2,1H3/b6-5-,13-12+/t20-,21-,22?,24?/m1/s1
InChIKeyQTDUXEVPVFEPAM-LOPQMOSSSA-N
MW402.49 g/mol
LogP5.81
Rot. Bonds9

About (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one

(E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one (PubChem CID 59878802) has the molecular formula C24H32FO2P and a molecular weight of 402.49 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one
PubChem CID59878802
Molecular FormulaC24H32FO2P
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name(E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one
SMILESCCCC/C=C\C[C@H]1C(OP)CC(F)[C@@H]1/C=C/C(=O)C1Cc2ccccc2C1
InChIInChI=1S/C24H32FO2P/c1-2-3-4-5-6-11-21-20(22(25)16-24(21)27-28)12-13-23(26)19-14-17-9-7-8-10-18(17)15-19/h5-10,12-13,19-22,24H,2-4,11,14-16,28H2,1H3/b6-5-,13-12+/t20-,21-,22?,24?/m1/s1
InChIKeyQTDUXEVPVFEPAM-LOPQMOSSSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol
CID 22951141
trans-(1S,2R)-5-fluoro-2-[(Z)-hept-3-enyl]-3-phosphanyloxycyclopentane-1-carbaldehyde
CID 59878808
[(1S,2R,3R,4S)-2-[(Z)-6-bromohex-2-enyl]-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1H-inden-2-yl)prop-1-enyl]-4-fluorocyclopentyl] acetate
CID 58715002
methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate
CID 59878818
(E)-1-(2,3-dihydro-1H-inden-2-yl)-3-(2-fluorocyclopentyl)prop-2-en-1-one
CID 143807238
bis((Z)-7-[(1R,2R,3S,5S)-2-[(E,3R)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoic acid);molecular iodine;praseodymium;triiodide
CID 161029535
(E)-7-[3,5-bis(phosphanyloxy)-2-[(E)-3-phosphanyloxyoct-1-enyl]cyclopentyl]-N-methylsulfonylhept-5-enamide
CID 20637370
CID 91807823
CID 91807823
(1S,2R,3R,4S)-3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(Z)-hept-2-enyl]cyclopentan-1-ol
CID 59878882
3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol
CID 22951517
3-(4-fluoro-3-oxooctyl)-2-[(Z)-hept-2-enyl]-4-phosphanyloxycyclopentan-1-one
CID 59963451
(Z)-7-[(1R,2R)-5-hydroxy-3-phosphanyloxy-2-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoic acid;trans-(2R,3R)-2-[(Z)-hept-2-enyl]-4-phosphanyloxy-3-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentan-1-ol
CID 91463705

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one (CID 59878802) is (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one is CCCC/C=C\C[C@H]1C(OP)CC(F)[C@@H]1/C=C/C(=O)C1Cc2ccccc2C1.
What is the InChIKey of (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one?
The InChIKey is QTDUXEVPVFEPAM-LOPQMOSSSA-N. The full InChI is InChI=1S/C24H32FO2P/c1-2-3-4-5-6-11-21-20(22(25)16-24(21)27-28)12-13-23(26)19-14-17-9-7-8-10-18(17)15-19/h5-10,12-13,19-22,24H,2-4,11,14-16,28H2,1H3/b6-5-,13-12+/t20-,21-,22?,24?/m1/s1.
What are the key properties of (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one?
(E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one has a molecular weight of 402.49 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1H-inden-2-yl)-3-[(1R,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]prop-2-en-1-one is sourced from PubChem (CID 59878802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).