propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C32H43FO5 — CID 12073626

IUPACpropan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C32H43FO5/c1-22(2)37-31(35)14-6-4-3-5-13-27-26(28(33)21-30(27)38-32-15-9-10-18-36-32)16-17-29(34)25-19-23-11-7-8-12-24(23)20-25/h3,5,7-8,11-12,16-17,22,25-28,30,32H,4,6,9-10,13-15,18-21H2,1-2H3/b5-3-,17-16+/t26-,27-,28+,30+,32?/m1/s1
InChIKeyCHDJXXUUPCANRW-MMVKXINWSA-N
MW526.69 g/mol
LogP6.48
Rot. Bonds12

About propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 12073626) has the molecular formula C32H43FO5 and a molecular weight of 526.69 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID12073626
Molecular FormulaC32H43FO5
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C32H43FO5/c1-22(2)37-31(35)14-6-4-3-5-13-27-26(28(33)21-30(27)38-32-15-9-10-18-36-32)16-17-29(34)25-19-23-11-7-8-12-24(23)20-25/h3,5,7-8,11-12,16-17,22,25-28,30,32H,4,6,9-10,13-15,18-21H2,1-2H3/b5-3-,17-16+/t26-,27-,28+,30+,32?/m1/s1
InChIKeyCHDJXXUUPCANRW-MMVKXINWSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 12073626) is propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is CHDJXXUUPCANRW-MMVKXINWSA-N. The full InChI is InChI=1S/C32H43FO5/c1-22(2)37-31(35)14-6-4-3-5-13-27-26(28(33)21-30(27)38-32-15-9-10-18-36-32)16-17-29(34)25-19-23-11-7-8-12-24(23)20-25/h3,5,7-8,11-12,16-17,22,25-28,30,32H,4,6,9-10,13-15,18-21H2,1-2H3/b5-3-,17-16+/t26-,27-,28+,30+,32?/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 526.69 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3S,5S)-2-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-oxoprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 12073626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).