4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline

C41H30N4O3 — CID 154933749

IUPAC4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline
SMILESCCc1ccc2oc(-c3ccc(N(c4ccc(C5=NC6C=CC=CC6O5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C41H30N4O3/c1-2-26-11-24-38-35(25-26)44-41(48-38)29-16-22-32(23-17-29)45(30-18-12-27(13-19-30)39-42-33-7-3-5-9-36(33)46-39)31-20-14-28(15-21-31)40-43-34-8-4-6-10-37(34)47-40/h3-25,33,36H,2H2,1H3
InChIKeyGVIUTVQUYQXNDD-UHFFFAOYSA-N
MW626.72 g/mol
LogP9.98
Rot. Bonds7

About 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline

4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline (PubChem CID 154933749) has the molecular formula C41H30N4O3 and a molecular weight of 626.72 g/mol. Its IUPAC name is 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline
PubChem CID154933749
Molecular FormulaC41H30N4O3
Molecular Weight626.72 g/mol
Exact Mass626.23
IUPAC Name4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline
SMILESCCc1ccc2oc(-c3ccc(N(c4ccc(C5=NC6C=CC=CC6O5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C41H30N4O3/c1-2-26-11-24-38-35(25-26)44-41(48-38)29-16-22-32(23-17-29)45(30-18-12-27(13-19-30)39-42-33-7-3-5-9-36(33)46-39)31-20-14-28(15-21-31)40-43-34-8-4-6-10-37(34)47-40/h3-25,33,36H,2H2,1H3
InChIKeyGVIUTVQUYQXNDD-UHFFFAOYSA-N
XLogP9.98
TPSA76.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline?
The IUPAC name of 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline (CID 154933749) is 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline.
What is the SMILES notation for 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline?
The canonical SMILES for 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline is CCc1ccc2oc(-c3ccc(N(c4ccc(C5=NC6C=CC=CC6O5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline?
The InChIKey is GVIUTVQUYQXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O3/c1-2-26-11-24-38-35(25-26)44-41(48-38)29-16-22-32(23-17-29)45(30-18-12-27(13-19-30)39-42-33-7-3-5-9-36(33)46-39)31-20-14-28(15-21-31)40-43-34-8-4-6-10-37(34)47-40/h3-25,33,36H,2H2,1H3.
What are the key properties of 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline?
4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline has a molecular weight of 626.72 g/mol, XLogP of 9.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline is sourced from PubChem (CID 154933749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).