2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole

C29H21Cl2NO3 — CID 6183544

IUPAC2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole
SMILESCOc1cc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H21Cl2NO3/c1-33-28-15-19(7-12-27(28)34-18-22-9-11-23(30)17-24(22)31)8-14-29-32-25-16-21(10-13-26(25)35-29)20-5-3-2-4-6-20/h2-17H,18H2,1H3/b14-8+
InChIKeyLGYVXLFQLNISNQ-RIYZIHGNSA-N
MW502.40 g/mol
LogP8.56
Rot. Bonds7

About 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole

2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole (PubChem CID 6183544) has the molecular formula C29H21Cl2NO3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole
PubChem CID6183544
Molecular FormulaC29H21Cl2NO3
Molecular Weight502.40 g/mol
Exact Mass501.09
IUPAC Name2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole
SMILESCOc1cc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H21Cl2NO3/c1-33-28-15-19(7-12-27(28)34-18-22-9-11-23(30)17-24(22)31)8-14-29-32-25-16-21(10-13-26(25)35-29)20-5-3-2-4-6-20/h2-17H,18H2,1H3/b14-8+
InChIKeyLGYVXLFQLNISNQ-RIYZIHGNSA-N
XLogP8.56
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole (CID 6183544) is 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole is COc1cc(/C=C/c2nc3cc(-c4ccccc4)ccc3o2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole?
The InChIKey is LGYVXLFQLNISNQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H21Cl2NO3/c1-33-28-15-19(7-12-27(28)34-18-22-9-11-23(30)17-24(22)31)8-14-29-32-25-16-21(10-13-26(25)35-29)20-5-3-2-4-6-20/h2-17H,18H2,1H3/b14-8+.
What are the key properties of 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole?
2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole has a molecular weight of 502.40 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 6183544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).