propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

C23H36FNO5 — CID 126625970

IUPACpropan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCCC1C(CCC(O)c2ccncc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H36FNO5/c1-15(2)30-23(29)8-6-4-3-5-7-16-17(22(28)13-21(16)27)9-10-20(26)18-11-12-25-14-19(18)24/h11-12,14-17,20-22,26-28H,3-10,13H2,1-2H3/t16?,17?,20?,21-,22+/m0/s1
InChIKeyKFZWHYMWTUKKNP-BNWPOONLSA-N
MW425.54 g/mol
LogP3.68
Rot. Bonds12

About propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate

propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 126625970) has the molecular formula C23H36FNO5 and a molecular weight of 425.54 g/mol. Its IUPAC name is propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID126625970
Molecular FormulaC23H36FNO5
Molecular Weight425.54 g/mol
Exact Mass425.26
IUPAC Namepropan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
SMILESCC(C)OC(=O)CCCCCCC1C(CCC(O)c2ccncc2F)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H36FNO5/c1-15(2)30-23(29)8-6-4-3-5-7-16-17(22(28)13-21(16)27)9-10-20(26)18-11-12-25-14-19(18)24/h11-12,14-17,20-22,26-28H,3-10,13H2,1-2H3/t16?,17?,20?,21-,22+/m0/s1
InChIKeyKFZWHYMWTUKKNP-BNWPOONLSA-N
XLogP3.68
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate (CID 126625970) is propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is CC(C)OC(=O)CCCCCCC1C(CCC(O)c2ccncc2F)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is KFZWHYMWTUKKNP-BNWPOONLSA-N. The full InChI is InChI=1S/C23H36FNO5/c1-15(2)30-23(29)8-6-4-3-5-7-16-17(22(28)13-21(16)27)9-10-20(26)18-11-12-25-14-19(18)24/h11-12,14-17,20-22,26-28H,3-10,13H2,1-2H3/t16?,17?,20?,21-,22+/m0/s1.
What are the key properties of propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate?
propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 425.54 g/mol, XLogP of 3.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 126625970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).