[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate

C26H28N4O5 — CID 127043880

IUPAC[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C26H28N4O5/c1-2-3-4-5-6-14-27-26(32)34-23-9-7-8-21(15-23)30-17-20(28-29-30)18-33-22-12-10-19-11-13-25(31)35-24(19)16-22/h7-13,15-17H,2-6,14,18H2,1H3,(H,27,32)
InChIKeyPPZMDFRSOSZTFY-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.01
Rot. Bonds11

About [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate

[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate (PubChem CID 127043880) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate.

Molecular Properties

Compound Name[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
PubChem CID127043880
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIInChI=1S/C26H28N4O5/c1-2-3-4-5-6-14-27-26(32)34-23-9-7-8-21(15-23)30-17-20(28-29-30)18-33-22-12-10-19-11-13-25(31)35-24(19)16-22/h7-13,15-17H,2-6,14,18H2,1H3,(H,27,32)
InChIKeyPPZMDFRSOSZTFY-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-(3-fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671
7-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 156580121
7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711277
(2-oxochromen-7-yl) heptanoate
CID 87647336
6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709909
(4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone
CID 134811987
quinolin-6-yl N-hexylcarbamate
CID 11587138
dibenzofuran-2-yl N-hexylcarbamate
CID 15229767
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
7-[6-[4-(benzotriazol-1-yloxymethyl)triazol-1-yl]hexoxy]chromen-2-one
CID 162654393
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
The IUPAC name of [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate (CID 127043880) is [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate.
What is the SMILES notation for [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
The canonical SMILES for [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate is CCCCCCCNC(=O)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1.
What is the InChIKey of [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
The InChIKey is PPZMDFRSOSZTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-2-3-4-5-6-14-27-26(32)34-23-9-7-8-21(15-23)30-17-20(28-29-30)18-33-22-12-10-19-11-13-25(31)35-24(19)16-22/h7-13,15-17H,2-6,14,18H2,1H3,(H,27,32).
What are the key properties of [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate?
[3-[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 [3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]phenyl] N-heptylcarbamate is sourced from PubChem (CID 127043880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).