(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one

C35H29NO — CID 27153365

IUPAC(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
SMILESO=C(C[C@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29NO/c37-33(28-18-8-2-9-19-28)26-32(27-16-6-1-7-17-27)35(31-24-14-5-15-25-31)36-34(29-20-10-3-11-21-29)30-22-12-4-13-23-30/h1-25,32,35H,26H2/t32-,35+/m1/s1
InChIKeyFWTIDJFJLMPZMZ-LDNVYYCDSA-N
MW479.62 g/mol
LogP8.32
Rot. Bonds9

About (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one

(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one (PubChem CID 27153365) has the molecular formula C35H29NO and a molecular weight of 479.62 g/mol. Its IUPAC name is (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one.

Molecular Properties

Compound Name(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
PubChem CID27153365
Molecular FormulaC35H29NO
Molecular Weight479.62 g/mol
Exact Mass479.22
IUPAC Name(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
SMILESO=C(C[C@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29NO/c37-33(28-18-8-2-9-19-28)26-32(27-16-6-1-7-17-27)35(31-24-14-5-15-25-31)36-34(29-20-10-3-11-21-29)30-22-12-4-13-23-30/h1-25,32,35H,26H2/t32-,35+/m1/s1
InChIKeyFWTIDJFJLMPZMZ-LDNVYYCDSA-N
XLogP8.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile
CID 101460540
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 132548165
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
(3R)-1,3-diphenylpentan-1-one
CID 11042799
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one?
The IUPAC name of (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one (CID 27153365) is (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one.
What is the SMILES notation for (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one?
The canonical SMILES for (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one is O=C(C[C@H](c1ccccc1)[C@@H](N=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one?
The InChIKey is FWTIDJFJLMPZMZ-LDNVYYCDSA-N. The full InChI is InChI=1S/C35H29NO/c37-33(28-18-8-2-9-19-28)26-32(27-16-6-1-7-17-27)35(31-24-14-5-15-25-31)36-34(29-20-10-3-11-21-29)30-22-12-4-13-23-30/h1-25,32,35H,26H2/t32-,35+/m1/s1.
What are the key properties of (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one?
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one has a molecular weight of 479.62 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one is sourced from PubChem (CID 27153365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).