4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one

C25H20N4O7 — CID 162661203

IUPAC4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20N4O7/c1-16-12-23(31)24(25(32)36-16)22(30)11-8-17-6-9-20(10-7-17)35-15-19-14-28(27-26-19)13-18-4-2-3-5-21(18)29(33)34/h2-12,14,31H,13,15H2,1H3/b11-8+
InChIKeyNJZCMETWJPKRSS-DHZHZOJOSA-N
MW488.46 g/mol
LogP3.68
Rot. Bonds9

About 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (PubChem CID 162661203) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
PubChem CID162661203
Molecular FormulaC25H20N4O7
Molecular Weight488.46 g/mol
Exact Mass488.13
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)cc2)c(=O)o1
InChIInChI=1S/C25H20N4O7/c1-16-12-23(31)24(25(32)36-16)22(30)11-8-17-6-9-20(10-7-17)35-15-19-14-28(27-26-19)13-18-4-2-3-5-21(18)29(33)34/h2-12,14,31H,13,15H2,1H3/b11-8+
InChIKeyNJZCMETWJPKRSS-DHZHZOJOSA-N
XLogP3.68
TPSA150.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-(2-Nitrobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8n)
CID 118796604
1-(4-Hydroxyphenyl)-2-[4-[(2-nitrophenoxy)methyl]triazol-1-yl]ethanone
CID 45480011
1-(4-Hydroxyphenyl)-2-[4-[(3-nitrophenoxy)methyl]triazol-1-yl]ethanone
CID 45480015
1-(4-Hydroxyphenyl)-2-[4-[(3-methyl-4-nitrophenoxy)methyl]triazol-1-yl]ethanone
CID 45480027
3-[(E)-3-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 155521396
hCAIX-IN-8
CID 155927945
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162642903
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162643279
4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162645236
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162647518
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-methylphenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162650773
4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one
CID 162653524

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one (CID 162661203) is 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)cc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
The InChIKey is NJZCMETWJPKRSS-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H20N4O7/c1-16-12-23(31)24(25(32)36-16)22(30)11-8-17-6-9-20(10-7-17)35-15-19-14-28(27-26-19)13-18-4-2-3-5-21(18)29(33)34/h2-12,14,31H,13,15H2,1H3/b11-8+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one has a molecular weight of 488.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(2-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 162661203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).