6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate

C41H40FNO5 — CID 59064098

IUPAC6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)N2CCC[C@H]2C(O)(c2cccc3ccccc23)c2cccc3ccccc23)cc1F
InChIInChI=1S/C41H40FNO5/c1-2-39(44)48-27-10-4-3-9-26-47-37-24-23-31(28-36(37)42)40(45)43-25-13-22-38(43)41(46,34-20-11-16-29-14-5-7-18-32(29)34)35-21-12-17-30-15-6-8-19-33(30)35/h2,5-8,11-12,14-21,23-24,28,38,46H,1,3-4,9-10,13,22,25-27H2/t38-/m0/s1
InChIKeyOYZLLNJMLJQGED-LHEWISCISA-N
MW645.77 g/mol
LogP8.34
Rot. Bonds13

About 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate

6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate (PubChem CID 59064098) has the molecular formula C41H40FNO5 and a molecular weight of 645.77 g/mol. Its IUPAC name is 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate
PubChem CID59064098
Molecular FormulaC41H40FNO5
Molecular Weight645.77 g/mol
Exact Mass645.29
IUPAC Name6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)N2CCC[C@H]2C(O)(c2cccc3ccccc23)c2cccc3ccccc23)cc1F
InChIInChI=1S/C41H40FNO5/c1-2-39(44)48-27-10-4-3-9-26-47-37-24-23-31(28-36(37)42)40(45)43-25-13-22-38(43)41(46,34-20-11-16-29-14-5-7-18-32(29)34)35-21-12-17-30-15-6-8-19-33(30)35/h2,5-8,11-12,14-21,23-24,28,38,46H,1,3-4,9-10,13,22,25-27H2/t38-/m0/s1
InChIKeyOYZLLNJMLJQGED-LHEWISCISA-N
XLogP8.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-({[3-Methyl-1-(1-naphthyl)butyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017224
3-[2-({[(1R)-1-(1-Naphthyl)ethyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 46201043
6-[3-[[(4-Naphthalen-2-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70682060
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010573
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010576
3-[2-({[(1S)-1-(1-Naphthyl)ethyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 46230201
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
CID 53390520
naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70692109
6-[3-[[(4-Naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70686307
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-2-carboxylic acid
CID 25010574
2-Benzamido-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54768270

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate (CID 59064098) is 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)N2CCC[C@H]2C(O)(c2cccc3ccccc23)c2cccc3ccccc23)cc1F.
What is the InChIKey of 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is OYZLLNJMLJQGED-LHEWISCISA-N. The full InChI is InChI=1S/C41H40FNO5/c1-2-39(44)48-27-10-4-3-9-26-47-37-24-23-31(28-36(37)42)40(45)43-25-13-22-38(43)41(46,34-20-11-16-29-14-5-7-18-32(29)34)35-21-12-17-30-15-6-8-19-33(30)35/h2,5-8,11-12,14-21,23-24,28,38,46H,1,3-4,9-10,13,22,25-27H2/t38-/m0/s1.
What are the key properties of 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate?
6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 645.77 g/mol, XLogP of 8.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 59064098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).