methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate

C37H33N3O6 — CID 162640934

IUPACmethyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIInChI=1S/C37H33N3O6/c1-43-37(42)29-13-9-12-27(22-29)25-45-36-34(41)32-15-5-6-16-33(32)46-35(36)28-17-19-31(20-18-28)44-21-8-7-14-30-24-40(39-38-30)23-26-10-3-2-4-11-26/h2-6,9-13,15-20,22,24H,7-8,14,21,23,25H2,1H3
InChIKeyBECCUKCZBHNIBT-UHFFFAOYSA-N
MW615.69 g/mol
LogP6.87
Rot. Bonds13

About methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate

methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 162640934) has the molecular formula C37H33N3O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
PubChem CID162640934
Molecular FormulaC37H33N3O6
Molecular Weight615.69 g/mol
Exact Mass615.24
IUPAC Namemethyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIInChI=1S/C37H33N3O6/c1-43-37(42)29-13-9-12-27(22-29)25-45-36-34(41)32-15-5-6-16-33(32)46-35(36)28-17-19-31(20-18-28)44-21-8-7-14-30-24-40(39-38-30)23-26-10-3-2-4-11-26/h2-6,9-13,15-20,22,24H,7-8,14,21,23,25H2,1H3
InChIKeyBECCUKCZBHNIBT-UHFFFAOYSA-N
XLogP6.87
TPSA105.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate (CID 162640934) is methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1.
What is the InChIKey of methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is BECCUKCZBHNIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O6/c1-43-37(42)29-13-9-12-27(22-29)25-45-36-34(41)32-15-5-6-16-33(32)46-35(36)28-17-19-31(20-18-28)44-21-8-7-14-30-24-40(39-38-30)23-26-10-3-2-4-11-26/h2-6,9-13,15-20,22,24H,7-8,14,21,23,25H2,1H3.
What are the key properties of methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate?
methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 615.69 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[4-(1-benzyltriazol-4-yl)butoxy]phenyl]-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 162640934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).