[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate

C26H28N4O5 — CID 127043879

IUPAC[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C26H28N4O5/c1-2-3-4-5-6-15-27-26(32)34-22-12-9-21(10-13-22)30-17-20(28-29-30)18-33-23-11-7-19-8-14-25(31)35-24(19)16-23/h7-14,16-17H,2-6,15,18H2,1H3,(H,27,32)
InChIKeyZSVRVWSAFNJORB-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.01
Rot. Bonds11

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

[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate (PubChem CID 127043879) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
PubChem CID127043879
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIInChI=1S/C26H28N4O5/c1-2-3-4-5-6-15-27-26(32)34-22-12-9-21(10-13-22)30-17-20(28-29-30)18-33-23-11-7-19-8-14-25(31)35-24(19)16-23/h7-14,16-17H,2-6,15,18H2,1H3,(H,27,32)
InChIKeyZSVRVWSAFNJORB-UHFFFAOYSA-N
XLogP5.01
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.01
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

7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]-2H-chromene-2-thione
CID 86719933
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
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
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]benzenesulfonamide
CID 122192679

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
The IUPAC name of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate (CID 127043879) is [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
The canonical SMILES for [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1.
What is the InChIKey of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
The InChIKey is ZSVRVWSAFNJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-3-4-5-6-15-27-26(32)34-22-12-9-21(10-13-22)30-17-20(28-29-30)18-33-23-11-7-19-8-14-25(31)35-24(19)16-23/h7-14,16-17H,2-6,15,18H2,1H3,(H,27,32).
What are the key properties of [4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
[4-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate has a molecular weight of 476.53 g/mol, XLogP of 5.01, 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-heptylcarbamate is sourced from PubChem (CID 127043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).