[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate

C22H21NO4 — CID 23747989

IUPAC[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate
SMILESC=CC[C@H](OC(=O)Nc1ccc(OC)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C22H21NO4/c1-3-6-21(19-13-14-20(24)18-8-5-4-7-17(18)19)27-22(25)23-15-9-11-16(26-2)12-10-15/h3-5,7-14,21,24H,1,6H2,2H3,(H,23,25)/t21-/m0/s1
InChIKeyHKZNBMXRMKIKFF-NRFANRHFSA-N
MW363.41 g/mol
LogP5.42
Rot. Bonds6

About [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate

[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate (PubChem CID 23747989) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate
PubChem CID23747989
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate
SMILESC=CC[C@H](OC(=O)Nc1ccc(OC)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C22H21NO4/c1-3-6-21(19-13-14-20(24)18-8-5-4-7-17(18)19)27-22(25)23-15-9-11-16(26-2)12-10-15/h3-5,7-14,21,24H,1,6H2,2H3,(H,23,25)/t21-/m0/s1
InChIKeyHKZNBMXRMKIKFF-NRFANRHFSA-N
XLogP5.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778446
(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23948333
[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864438
[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23864607
[(1R,2S)-1-(3-hydroxy-4-methoxyphenyl)-2-methylbut-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23863411
[(E,1S)-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23749590
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
(3S)-3-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 740869
(3R)-3-(2-hydroxyphenyl)-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 740870
[(4R)-4-[(4-cyanophenyl)carbamoyloxy]-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23749628

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate (CID 23747989) is [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate is C=CC[C@H](OC(=O)Nc1ccc(OC)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate?
The InChIKey is HKZNBMXRMKIKFF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-6-21(19-13-14-20(24)18-8-5-4-7-17(18)19)27-22(25)23-15-9-11-16(26-2)12-10-15/h3-5,7-14,21,24H,1,6H2,2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate?
[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 363.41 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 23747989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).