2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

C23H16BrNO3 — CID 3742399

IUPAC2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(=Cc2cccc(Br)c2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H16BrNO3/c1-27-18-11-9-16(10-12-18)22(26)19(14-15-5-4-6-17(24)13-15)23-25-20-7-2-3-8-21(20)28-23/h2-14H,1H3
InChIKeyBCUUUDAXHAYMIM-UHFFFAOYSA-N
MW434.29 g/mol
LogP6.02
Rot. Bonds5

About 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 3742399) has the molecular formula C23H16BrNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID3742399
Molecular FormulaC23H16BrNO3
Molecular Weight434.29 g/mol
Exact Mass433.03
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C(=Cc2cccc(Br)c2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H16BrNO3/c1-27-18-11-9-16(10-12-18)22(26)19(14-15-5-4-6-17(24)13-15)23-25-20-7-2-3-8-21(20)28-23/h2-14H,1H3
InChIKeyBCUUUDAXHAYMIM-UHFFFAOYSA-N
XLogP6.02
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 4677416
(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6285659
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 7345152
2-(1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2919890
2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 5252929
2-[(Z)-2-(3-bromophenyl)-1-chloroethenyl]-1,3-benzoxazole
CID 9038876
2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3811059
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7407189
2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 4098839
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6067905
(Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 22307982

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 3742399) is 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C(=Cc2cccc(Br)c2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is BCUUUDAXHAYMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO3/c1-27-18-11-9-16(10-12-18)22(26)19(14-15-5-4-6-17(24)13-15)23-25-20-7-2-3-8-21(20)28-23/h2-14H,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 434.29 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3742399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).