[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate

C28H24N2O5 — CID 23807731

IUPAC[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](CCO)Oc2ccccc2)cc1
InChIInChI=1S/C28H24N2O5/c29-18-19-10-12-20(13-11-19)30-28(33)35-27(26(16-17-31)34-21-6-2-1-3-7-21)24-14-15-25(32)23-9-5-4-8-22(23)24/h1-15,26-27,31-32H,16-17H2,(H,30,33)/t26-,27-/m0/s1
InChIKeyHLOJCCORCMYAEX-SVBPBHIXSA-N
MW468.51 g/mol
LogP5.54
Rot. Bonds8

About [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate

[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate (PubChem CID 23807731) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
PubChem CID23807731
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](CCO)Oc2ccccc2)cc1
InChIInChI=1S/C28H24N2O5/c29-18-19-10-12-20(13-11-19)30-28(33)35-27(26(16-17-31)34-21-6-2-1-3-7-21)24-14-15-25(32)23-9-5-4-8-22(23)24/h1-15,26-27,31-32H,16-17H2,(H,30,33)/t26-,27-/m0/s1
InChIKeyHLOJCCORCMYAEX-SVBPBHIXSA-N
XLogP5.54
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
[(1R,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23948340
[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23778853
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
[(E,1S,2R)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23778666
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23920909
[(E,1R,2R)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23976679
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate (CID 23807731) is [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)O[C@@H](c2ccc(O)c3ccccc23)[C@H](CCO)Oc2ccccc2)cc1.
What is the InChIKey of [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate?
The InChIKey is HLOJCCORCMYAEX-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H24N2O5/c29-18-19-10-12-20(13-11-19)30-28(33)35-27(26(16-17-31)34-21-6-2-1-3-7-21)24-14-15-25(32)23-9-5-4-8-22(23)24/h1-15,26-27,31-32H,16-17H2,(H,30,33)/t26-,27-/m0/s1.
What are the key properties of [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate?
[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate has a molecular weight of 468.51 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23807731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).