2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one

C48H43N3O8 — CID 71724558

IUPAC2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one
SMILESCc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1
InChIInChI=1S/C48H43N3O8/c1-33-14-23-44-41(29-33)42(52)30-45(58-44)35-15-19-38(20-16-35)55-25-8-7-11-37-31-51(50-49-37)24-26-54-27-28-56-39-21-17-36(18-22-39)47-48(57-32-34-9-3-2-4-10-34)46(53)40-12-5-6-13-43(40)59-47/h2-6,9-10,12-23,29-31H,7-8,11,24-28,32H2,1H3
InChIKeyFGCNFJNMGVNALS-UHFFFAOYSA-N
MW789.89 g/mol
LogP9.21
Rot. Bonds18

About 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one

2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one (PubChem CID 71724558) has the molecular formula C48H43N3O8 and a molecular weight of 789.89 g/mol. Its IUPAC name is 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one
PubChem CID71724558
Molecular FormulaC48H43N3O8
Molecular Weight789.89 g/mol
Exact Mass789.31
IUPAC Name2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one
SMILESCc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1
InChIInChI=1S/C48H43N3O8/c1-33-14-23-44-41(29-33)42(52)30-45(58-44)35-15-19-38(20-16-35)55-25-8-7-11-37-31-51(50-49-37)24-26-54-27-28-56-39-21-17-36(18-22-39)47-48(57-32-34-9-3-2-4-10-34)46(53)40-12-5-6-13-43(40)59-47/h2-6,9-10,12-23,29-31H,7-8,11,24-28,32H2,1H3
InChIKeyFGCNFJNMGVNALS-UHFFFAOYSA-N
XLogP9.21
TPSA128.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.89
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one?
The IUPAC name of 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one (CID 71724558) is 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one.
What is the SMILES notation for 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one?
The canonical SMILES for 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one is Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1.
What is the InChIKey of 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one?
The InChIKey is FGCNFJNMGVNALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3O8/c1-33-14-23-44-41(29-33)42(52)30-45(58-44)35-15-19-38(20-16-35)55-25-8-7-11-37-31-51(50-49-37)24-26-54-27-28-56-39-21-17-36(18-22-39)47-48(57-32-34-9-3-2-4-10-34)46(53)40-12-5-6-13-43(40)59-47/h2-6,9-10,12-23,29-31H,7-8,11,24-28,32H2,1H3.
What are the key properties of 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one?
2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one has a molecular weight of 789.89 g/mol, XLogP of 9.21, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[4-[4-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]phenyl]-3-phenylmethoxychromen-4-one is sourced from PubChem (CID 71724558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).