propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate

C27H37FO4 — CID 53394065

IUPACpropan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C(O)CC(F)C1C=CC(O)C1Cc2ccccc2C1
InChIInChI=1S/C27H37FO4/c1-18(2)32-27(31)12-6-4-3-5-11-23-22(24(28)17-26(23)30)13-14-25(29)21-15-19-9-7-8-10-20(19)16-21/h3,5,7-10,13-14,18,21-26,29-30H,4,6,11-12,15-17H2,1-2H3
InChIKeyNHXJEEIAJJWMNC-UHFFFAOYSA-N
MW444.59 g/mol
LogP4.72
Rot. Bonds10

About propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate

propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (PubChem CID 53394065) has the molecular formula C27H37FO4 and a molecular weight of 444.59 g/mol. Its IUPAC name is propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
PubChem CID53394065
Molecular FormulaC27H37FO4
Molecular Weight444.59 g/mol
Exact Mass444.27
IUPAC Namepropan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C(O)CC(F)C1C=CC(O)C1Cc2ccccc2C1
InChIInChI=1S/C27H37FO4/c1-18(2)32-27(31)12-6-4-3-5-11-23-22(24(28)17-26(23)30)13-14-25(29)21-15-19-9-7-8-10-20(19)16-21/h3,5,7-10,13-14,18,21-26,29-30H,4,6,11-12,15-17H2,1-2H3
InChIKeyNHXJEEIAJJWMNC-UHFFFAOYSA-N
XLogP4.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate (CID 53394065) is propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1C(O)CC(F)C1C=CC(O)C1Cc2ccccc2C1.
What is the InChIKey of propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
The InChIKey is NHXJEEIAJJWMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO4/c1-18(2)32-27(31)12-6-4-3-5-11-23-22(24(28)17-26(23)30)13-14-25(29)21-15-19-9-7-8-10-20(19)16-21/h3,5,7-10,13-14,18,21-26,29-30H,4,6,11-12,15-17H2,1-2H3.
What are the key properties of propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate?
propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 444.59 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 53394065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).