1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one

C32H30FNO2 — CID 21301567

IUPAC1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one
SMILESCc1ccc(COc2ccc(C(C)CC(=O)CN=C(c3ccccc3)c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C32H30FNO2/c1-23-13-15-25(16-14-23)22-36-29-17-18-30(31(33)20-29)24(2)19-28(35)21-34-32(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,20,24H,19,21-22H2,1-2H3
InChIKeyIGFBESTYHVRGRV-UHFFFAOYSA-N
MW479.60 g/mol
LogP7.31
Rot. Bonds10

About 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one

1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one (PubChem CID 21301567) has the molecular formula C32H30FNO2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one
PubChem CID21301567
Molecular FormulaC32H30FNO2
Molecular Weight479.60 g/mol
Exact Mass479.23
IUPAC Name1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one
SMILESCc1ccc(COc2ccc(C(C)CC(=O)CN=C(c3ccccc3)c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C32H30FNO2/c1-23-13-15-25(16-14-23)22-36-29-17-18-30(31(33)20-29)24(2)19-28(35)21-34-32(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,20,24H,19,21-22H2,1-2H3
InChIKeyIGFBESTYHVRGRV-UHFFFAOYSA-N
XLogP7.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one?
The IUPAC name of 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one (CID 21301567) is 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one.
What is the SMILES notation for 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one?
The canonical SMILES for 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one is Cc1ccc(COc2ccc(C(C)CC(=O)CN=C(c3ccccc3)c3ccccc3)c(F)c2)cc1.
What is the InChIKey of 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one?
The InChIKey is IGFBESTYHVRGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FNO2/c1-23-13-15-25(16-14-23)22-36-29-17-18-30(31(33)20-29)24(2)19-28(35)21-34-32(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,20,24H,19,21-22H2,1-2H3.
What are the key properties of 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one?
1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one has a molecular weight of 479.60 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-4-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]pentan-2-one is sourced from PubChem (CID 21301567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).