4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile

C30H29FN2O4 — CID 121409870

IUPAC4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile
SMILESCOc1cc(C2=C(C)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)ccc1C#N
InChIInChI=1S/C30H29FN2O4/c1-19-26-14-24(34)7-10-27(26)37-30(29(19)22-3-4-23(16-32)28(13-22)35-2)21-5-8-25(9-6-21)36-12-11-33-17-20(15-31)18-33/h3-10,13-14,20,30,34H,11-12,15,17-18H2,1-2H3
InChIKeyCTTJDXHGOWAFCQ-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.62
Rot. Bonds8

About 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile

4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile (PubChem CID 121409870) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile
PubChem CID121409870
Molecular FormulaC30H29FN2O4
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Name4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile
SMILESCOc1cc(C2=C(C)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)ccc1C#N
InChIInChI=1S/C30H29FN2O4/c1-19-26-14-24(34)7-10-27(26)37-30(29(19)22-3-4-23(16-32)28(13-22)35-2)21-5-8-25(9-6-21)36-12-11-33-17-20(15-31)18-33/h3-10,13-14,20,30,34H,11-12,15,17-18H2,1-2H3
InChIKeyCTTJDXHGOWAFCQ-UHFFFAOYSA-N
XLogP5.62
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile?
The IUPAC name of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile (CID 121409870) is 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile is COc1cc(C2=C(C)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)ccc1C#N.
What is the InChIKey of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile?
The InChIKey is CTTJDXHGOWAFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-19-26-14-24(34)7-10-27(26)37-30(29(19)22-3-4-23(16-32)28(13-22)35-2)21-5-8-25(9-6-21)36-12-11-33-17-20(15-31)18-33/h3-10,13-14,20,30,34H,11-12,15,17-18H2,1-2H3.
What are the key properties of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile?
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile has a molecular weight of 500.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 121409870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).