[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid

C21H24FNO3 — CID 90346607

IUPAC[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
SMILESC=CCC(CCN(C(=O)O)[C@@H](C)c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-3-4-17(18-5-9-19(22)10-6-18)13-14-23(21(25)26)15(2)16-7-11-20(24)12-8-16/h3,5-12,15,17,24H,1,4,13-14H2,2H3,(H,25,26)/t15-,17?/m0/s1
InChIKeyNGFOSQSTVRQJOF-MYJWUSKBSA-N
MW357.43 g/mol
LogP5.32
Rot. Bonds8

About [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid

[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid (PubChem CID 90346607) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
PubChem CID90346607
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
SMILESC=CCC(CCN(C(=O)O)[C@@H](C)c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-3-4-17(18-5-9-19(22)10-6-18)13-14-23(21(25)26)15(2)16-7-11-20(24)12-8-16/h3,5-12,15,17,24H,1,4,13-14H2,2H3,(H,25,26)/t15-,17?/m0/s1
InChIKeyNGFOSQSTVRQJOF-MYJWUSKBSA-N
XLogP5.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Phenol, p-(alpha-(dimethylamino)phenethyl)-, hydrochloride
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tert-butyl N-[(4-hydroxyphenyl)methyl]-N-methylcarbamate
CID 61044483
4-[(2R,3S)-1,4-diethyl-3-(4-hydroxyphenyl)piperazin-2-yl]phenol
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4-[(2S,3R)-1,4-diethyl-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]-3-fluorophenol
CID 11810564
3-Butyl-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4,5-dihydroisoindol-1-one
CID 168875449
4-{[[4-(Diethylamino)butyl](2-phenylethyl)amino]methyl}phenol
CID 70685009
Cambridge id 5425250
CID 782881
4-((4-Benzylpiperidin-1-yl)methyl)phenol
CID 40476775
N-ethyl-N-(4-fluorobenzyl)-3-(4-hydroxyphenyl)propanamide
CID 56721896
4-(2,2,2-Trifluoro-1-{[(1S)-1-phenylethyl]amino}ethyl)phenol
CID 71362269

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
The IUPAC name of [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid (CID 90346607) is [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid is C=CCC(CCN(C(=O)O)[C@@H](C)c1ccc(O)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
The InChIKey is NGFOSQSTVRQJOF-MYJWUSKBSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-3-4-17(18-5-9-19(22)10-6-18)13-14-23(21(25)26)15(2)16-7-11-20(24)12-8-16/h3,5-12,15,17,24H,1,4,13-14H2,2H3,(H,25,26)/t15-,17?/m0/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid?
[(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid has a molecular weight of 357.43 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)hex-5-enyl]-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid is sourced from PubChem (CID 90346607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).