2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone

C29H31F2NO3 — CID 145124833

IUPAC2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone
SMILESO=C(CN(CCCCCc1cc(F)ccc1O)Cc1ccccc1)[C@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C29H31F2NO3/c30-24-11-13-26(33)22(17-24)9-5-2-6-16-32(19-21-7-3-1-4-8-21)20-27(34)29-14-10-23-18-25(31)12-15-28(23)35-29/h1,3-4,7-8,11-13,15,17-18,29,33H,2,5-6,9-10,14,16,19-20H2/t29-/m1/s1
InChIKeyHSKOFBISLRGXJP-GDLZYMKVSA-N
MW479.57 g/mol
LogP5.85
Rot. Bonds11

About 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone

2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone (PubChem CID 145124833) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone.

Molecular Properties

Compound Name2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone
PubChem CID145124833
Molecular FormulaC29H31F2NO3
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone
SMILESO=C(CN(CCCCCc1cc(F)ccc1O)Cc1ccccc1)[C@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C29H31F2NO3/c30-24-11-13-26(33)22(17-24)9-5-2-6-16-32(19-21-7-3-1-4-8-21)20-27(34)29-14-10-23-18-25(31)12-15-28(23)35-29/h1,3-4,7-8,11-13,15,17-18,29,33H,2,5-6,9-10,14,16,19-20H2/t29-/m1/s1
InChIKeyHSKOFBISLRGXJP-GDLZYMKVSA-N
XLogP5.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone?
The IUPAC name of 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone (CID 145124833) is 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone.
What is the SMILES notation for 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone?
The canonical SMILES for 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone is O=C(CN(CCCCCc1cc(F)ccc1O)Cc1ccccc1)[C@H]1CCc2cc(F)ccc2O1.
What is the InChIKey of 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone?
The InChIKey is HSKOFBISLRGXJP-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31F2NO3/c30-24-11-13-26(33)22(17-24)9-5-2-6-16-32(19-21-7-3-1-4-8-21)20-27(34)29-14-10-23-18-25(31)12-15-28(23)35-29/h1,3-4,7-8,11-13,15,17-18,29,33H,2,5-6,9-10,14,16,19-20H2/t29-/m1/s1.
What are the key properties of 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone?
2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone has a molecular weight of 479.57 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[5-(5-fluoro-2-hydroxyphenyl)pentyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanone is sourced from PubChem (CID 145124833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).