1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one

C24H19NO3 — CID 3819686

IUPAC1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cccc(-c2onc3ccc(C(=O)C=Cc4ccc(C)cc4)cc23)c1
InChIInChI=1S/C24H19NO3/c1-16-6-8-17(9-7-16)10-13-23(26)18-11-12-22-21(15-18)24(28-25-22)19-4-3-5-20(14-19)27-2/h3-15H,1-2H3
InChIKeyMMXLWWZPYKFHQF-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.71
Rot. Bonds5

About 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one

1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 3819686) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID3819686
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cccc(-c2onc3ccc(C(=O)C=Cc4ccc(C)cc4)cc23)c1
InChIInChI=1S/C24H19NO3/c1-16-6-8-17(9-7-16)10-13-23(26)18-11-12-22-21(15-18)24(28-25-22)19-4-3-5-20(14-19)27-2/h3-15H,1-2H3
InChIKeyMMXLWWZPYKFHQF-UHFFFAOYSA-N
XLogP5.71
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]-3-(4-methylanilino)prop-2-en-1-one
CID 1491617
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
CID 1491612
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 75359449
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 3819686) is 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one is COc1cccc(-c2onc3ccc(C(=O)C=Cc4ccc(C)cc4)cc23)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is MMXLWWZPYKFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-16-6-8-17(9-7-16)10-13-23(26)18-11-12-22-21(15-18)24(28-25-22)19-4-3-5-20(14-19)27-2/h3-15H,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one?
1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 369.42 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3819686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).