(Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one

C40H29N3O2 — CID 59096446

IUPAC(Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)c1nc2ncccc2o1
InChIInChI=1S/C40H29N3O2/c1-28(44)37(40-42-39-38(45-40)13-8-26-41-39)27-29-14-20-34(21-15-29)43(35-22-16-32(17-23-35)30-9-4-2-5-10-30)36-24-18-33(19-25-36)31-11-6-3-7-12-31/h2-27H,1H3/b37-27+
InChIKeyVKGCVXLTHCMWIN-NXEFEZKASA-N
MW583.69 g/mol
LogP10.16
Rot. Bonds8

About (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one

(Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one (PubChem CID 59096446) has the molecular formula C40H29N3O2 and a molecular weight of 583.69 g/mol. Its IUPAC name is (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one
PubChem CID59096446
Molecular FormulaC40H29N3O2
Molecular Weight583.69 g/mol
Exact Mass583.23
IUPAC Name(Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)c1nc2ncccc2o1
InChIInChI=1S/C40H29N3O2/c1-28(44)37(40-42-39-38(45-40)13-8-26-41-39)27-29-14-20-34(21-15-29)43(35-22-16-32(17-23-35)30-9-4-2-5-10-30)36-24-18-33(19-25-36)31-11-6-3-7-12-31/h2-27H,1H3/b37-27+
InChIKeyVKGCVXLTHCMWIN-NXEFEZKASA-N
XLogP10.16
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
CID 2911490
ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate
CID 59045285
1-(1,3-benzoxazol-2-yl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 74005289
(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6285659
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
CID 2913292
4-methyl-N-(4-methylphenyl)-N-[4-[4-[1-[4-(N-phenylanilino)phenyl]prop-1-en-2-yl]phenyl]phenyl]aniline
CID 76600728
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline;4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159709491
1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 89266505
N-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-b]pyridin-9-amine
CID 168737884
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 58876469
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-4-[(E)-2-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]ethenyl]aniline
CID 59533083
N-phenyl-N-(4-phenylphenyl)-4-[(E)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline
CID 58715854

Frequently Asked Questions

What is the IUPAC name of (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one?
The IUPAC name of (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one (CID 59096446) is (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one.
What is the SMILES notation for (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one?
The canonical SMILES for (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one is CC(=O)/C(=C\c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)c1nc2ncccc2o1.
What is the InChIKey of (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one?
The InChIKey is VKGCVXLTHCMWIN-NXEFEZKASA-N. The full InChI is InChI=1S/C40H29N3O2/c1-28(44)37(40-42-39-38(45-40)13-8-26-41-39)27-29-14-20-34(21-15-29)43(35-22-16-32(17-23-35)30-9-4-2-5-10-30)36-24-18-33(19-25-36)31-11-6-3-7-12-31/h2-27H,1H3/b37-27+.
What are the key properties of (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one?
(Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one has a molecular weight of 583.69 g/mol, XLogP of 10.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one is sourced from PubChem (CID 59096446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).