N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate

C27H34NO5- — CID 22033575

IUPACN-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate
SMILESCCCCCCC1C(=O)OC1CCCCCN(C(=O)[O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H35NO5/c1-2-3-4-9-14-24-25(33-26(24)29)15-10-6-11-20-28(27(30)31)21-16-18-23(19-17-21)32-22-12-7-5-8-13-22/h5,7-8,12-13,16-19,24-25H,2-4,6,9-11,14-15,20H2,1H3,(H,30,31)/p-1
InChIKeyMNALOWZKVUKFKE-UHFFFAOYSA-M
MW452.57 g/mol
LogP5.70
Rot. Bonds14

About N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate

N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate (PubChem CID 22033575) has the molecular formula C27H34NO5- and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate.

Molecular Properties

Compound NameN-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate
PubChem CID22033575
Molecular FormulaC27H34NO5-
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC NameN-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate
SMILESCCCCCCC1C(=O)OC1CCCCCN(C(=O)[O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H35NO5/c1-2-3-4-9-14-24-25(33-26(24)29)15-10-6-11-20-28(27(30)31)21-16-18-23(19-17-21)32-22-12-7-5-8-13-22/h5,7-8,12-13,16-19,24-25H,2-4,6,9-11,14-15,20H2,1H3,(H,30,31)/p-1
InChIKeyMNALOWZKVUKFKE-UHFFFAOYSA-M
XLogP5.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate?
The IUPAC name of N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate (CID 22033575) is N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate.
What is the SMILES notation for N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate?
The canonical SMILES for N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate is CCCCCCC1C(=O)OC1CCCCCN(C(=O)[O-])c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate?
The InChIKey is MNALOWZKVUKFKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H35NO5/c1-2-3-4-9-14-24-25(33-26(24)29)15-10-6-11-20-28(27(30)31)21-16-18-23(19-17-21)32-22-12-7-5-8-13-22/h5,7-8,12-13,16-19,24-25H,2-4,6,9-11,14-15,20H2,1H3,(H,30,31)/p-1.
What are the key properties of N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate?
N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate has a molecular weight of 452.57 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 22033575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).