methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate

C22H17NO5 — CID 145309968

IUPACmethyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H17NO5/c1-27-22(26)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)23-14-20-21(25)19(24)12-13-28-20/h4-13,23,25H,14H2,1H3
InChIKeyGUHSFBQTCAMRRW-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.14
Rot. Bonds4

About methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate

methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate (PubChem CID 145309968) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate
PubChem CID145309968
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Namemethyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H17NO5/c1-27-22(26)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)23-14-20-21(25)19(24)12-13-28-20/h4-13,23,25H,14H2,1H3
InChIKeyGUHSFBQTCAMRRW-UHFFFAOYSA-N
XLogP3.14
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid
CID 129142531
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile
CID 129142530
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
propyl 4-[(3-bromofuran-2-yl)methylamino]benzoate
CID 106885105
(3-hydroxy-4-oxopyran-2-yl)methyl benzoate
CID 86206329
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate (CID 145309968) is methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate?
The InChIKey is GUHSFBQTCAMRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-27-22(26)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)23-14-20-21(25)19(24)12-13-28-20/h4-13,23,25H,14H2,1H3.
What are the key properties of methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate?
methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate has a molecular weight of 375.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 145309968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).