2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one

C48H44N4O6 — CID 71724606

IUPAC2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIInChI=1S/C48H44N4O6/c1-34-15-22-45-42(28-34)44(54)31-47(57-45)37-16-18-39(19-17-37)55-26-9-8-14-38-33-52(50-49-38)24-23-51(32-35-10-4-2-5-11-35)25-27-56-40-20-21-41-43(53)30-46(58-48(41)29-40)36-12-6-3-7-13-36/h2-7,10-13,15-22,28-31,33H,8-9,14,23-27,32H2,1H3
InChIKeyIQTLQQJGKAUGJA-UHFFFAOYSA-N
MW772.90 g/mol
LogP9.12
Rot. Bonds17

About 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one

2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (PubChem CID 71724606) has the molecular formula C48H44N4O6 and a molecular weight of 772.90 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
PubChem CID71724606
Molecular FormulaC48H44N4O6
Molecular Weight772.90 g/mol
Exact Mass772.33
IUPAC Name2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one
SMILESCc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIInChI=1S/C48H44N4O6/c1-34-15-22-45-42(28-34)44(54)31-47(57-45)37-16-18-39(19-17-37)55-26-9-8-14-38-33-52(50-49-38)24-23-51(32-35-10-4-2-5-11-35)25-27-56-40-20-21-41-43(53)30-46(58-48(41)29-40)36-12-6-3-7-13-36/h2-7,10-13,15-22,28-31,33H,8-9,14,23-27,32H2,1H3
InChIKeyIQTLQQJGKAUGJA-UHFFFAOYSA-N
XLogP9.12
TPSA112.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The IUPAC name of 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one (CID 71724606) is 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one.
What is the SMILES notation for 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The canonical SMILES for 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1.
What is the InChIKey of 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
The InChIKey is IQTLQQJGKAUGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N4O6/c1-34-15-22-45-42(28-34)44(54)31-47(57-45)37-16-18-39(19-17-37)55-26-9-8-14-38-33-52(50-49-38)24-23-51(32-35-10-4-2-5-11-35)25-27-56-40-20-21-41-43(53)30-46(58-48(41)29-40)36-12-6-3-7-13-36/h2-7,10-13,15-22,28-31,33H,8-9,14,23-27,32H2,1H3.
What are the key properties of 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one?
2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one has a molecular weight of 772.90 g/mol, XLogP of 9.12, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[2-[benzyl-[2-(4-oxo-2-phenylchromen-7-yl)oxyethyl]amino]ethyl]triazol-4-yl]butoxy]phenyl]-6-methylchromen-4-one is sourced from PubChem (CID 71724606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).