2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

C44H37N3O2 — CID 46192096

IUPAC2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESc1ccc(C(c2ccccc2)[C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](C(c4ccccc4)c4ccccc4)CO3)=N2)cc1
InChIInChI=1S/C44H37N3O2/c1-5-17-31(18-6-1)41(32-19-7-2-8-20-32)39-29-48-43(46-39)35-25-13-15-27-37(35)45-38-28-16-14-26-36(38)44-47-40(30-49-44)42(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-28,39-42,45H,29-30H2/t39-,40-/m1/s1
InChIKeyNEJCHJJQFVCKQF-XRSDMRJBSA-N
MW639.80 g/mol
LogP9.39
Rot. Bonds10

About 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (PubChem CID 46192096) has the molecular formula C44H37N3O2 and a molecular weight of 639.80 g/mol. Its IUPAC name is 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
PubChem CID46192096
Molecular FormulaC44H37N3O2
Molecular Weight639.80 g/mol
Exact Mass639.29
IUPAC Name2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
SMILESc1ccc(C(c2ccccc2)[C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](C(c4ccccc4)c4ccccc4)CO3)=N2)cc1
InChIInChI=1S/C44H37N3O2/c1-5-17-31(18-6-1)41(32-19-7-2-8-20-32)39-29-48-43(46-39)35-25-13-15-27-37(35)45-38-28-16-14-26-36(38)44-47-40(30-49-44)42(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-28,39-42,45H,29-30H2/t39-,40-/m1/s1
InChIKeyNEJCHJJQFVCKQF-XRSDMRJBSA-N
XLogP9.39
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The IUPAC name of 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (CID 46192096) is 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.
What is the SMILES notation for 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The canonical SMILES for 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is c1ccc(C(c2ccccc2)[C@H]2COC(c3ccccc3Nc3ccccc3C3=N[C@@H](C(c4ccccc4)c4ccccc4)CO3)=N2)cc1.
What is the InChIKey of 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
The InChIKey is NEJCHJJQFVCKQF-XRSDMRJBSA-N. The full InChI is InChI=1S/C44H37N3O2/c1-5-17-31(18-6-1)41(32-19-7-2-8-20-32)39-29-48-43(46-39)35-25-13-15-27-37(35)45-38-28-16-14-26-36(38)44-47-40(30-49-44)42(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-28,39-42,45H,29-30H2/t39-,40-/m1/s1.
What are the key properties of 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline?
2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline has a molecular weight of 639.80 g/mol, XLogP of 9.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is sourced from PubChem (CID 46192096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).