[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate

C30H28N4O5 — CID 127043877

IUPAC[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C30H28N4O5/c35-29-17-11-23-10-14-27(19-28(23)39-29)37-21-24-20-34(33-32-24)25-12-15-26(16-13-25)38-30(36)31-18-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-17,19-20H,2,5-6,9,18,21H2,(H,31,36)
InChIKeyGCIRMUZDXUFWGH-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.45
Rot. Bonds11

About [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate

[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate (PubChem CID 127043877) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate.

Molecular Properties

Compound Name[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate
PubChem CID127043877
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate
SMILESO=C(NCCCCCc1ccccc1)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C30H28N4O5/c35-29-17-11-23-10-14-27(19-28(23)39-29)37-21-24-20-34(33-32-24)25-12-15-26(16-13-25)38-30(36)31-18-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-17,19-20H,2,5-6,9,18,21H2,(H,31,36)
InChIKeyGCIRMUZDXUFWGH-UHFFFAOYSA-N
XLogP5.45
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-7-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]chromen-2-one
CID 88314331
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
7-[[1-(3-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671
7-[[1-(3-Chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192672
7-[[1-(3-Bromophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192673
7-[[1-(3-Methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192674
7-[[1-(4-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192675
7-[[1-[4-(Trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 122192676
7-[[1-(4-Hydroxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192677
[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043699
[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043700
[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
CID 127043705

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate?
The IUPAC name of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate (CID 127043877) is [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate.
What is the SMILES notation for [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate?
The canonical SMILES for [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate is O=C(NCCCCCc1ccccc1)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1.
What is the InChIKey of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate?
The InChIKey is GCIRMUZDXUFWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c35-29-17-11-23-10-14-27(19-28(23)39-29)37-21-24-20-34(33-32-24)25-12-15-26(16-13-25)38-30(36)31-18-6-2-5-9-22-7-3-1-4-8-22/h1,3-4,7-8,10-17,19-20H,2,5-6,9,18,21H2,(H,31,36).
What are the key properties of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate?
[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate has a molecular weight of 524.58 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-(5-phenylpentyl)carbamate is sourced from PubChem (CID 127043877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).