2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

C27H25NO5 — CID 4098839

IUPAC2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C(=O)C(=Cc2cc(OC)ccc2OC)c2nc3ccccc3o2)cc1
InChIInChI=1S/C27H25NO5/c1-4-15-32-20-11-9-18(10-12-20)26(29)22(27-28-23-7-5-6-8-25(23)33-27)17-19-16-21(30-2)13-14-24(19)31-3/h5-14,16-17H,4,15H2,1-3H3
InChIKeyBCKXJZBWRSMESK-UHFFFAOYSA-N
MW443.50 g/mol
LogP6.06
Rot. Bonds9

About 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 4098839) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
PubChem CID4098839
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C(=O)C(=Cc2cc(OC)ccc2OC)c2nc3ccccc3o2)cc1
InChIInChI=1S/C27H25NO5/c1-4-15-32-20-11-9-18(10-12-20)26(29)22(27-28-23-7-5-6-8-25(23)33-27)17-19-16-21(30-2)13-14-24(19)31-3/h5-14,16-17H,4,15H2,1-3H3
InChIKeyBCKXJZBWRSMESK-UHFFFAOYSA-N
XLogP6.06
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3651677
2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 5252929
2-(1,3-benzoxazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 4634835
2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 4142634
2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 2918432
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 6293204
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)-1-(4-butoxyphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-en-1-one
CID 4634841
(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)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 7345152
2-(1,3-benzoxazol-2-yl)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 3500276
2-(1,3-benzoxazol-2-yl)-3-[5-(4-bromophenyl)furan-2-yl]-1-(4-propoxyphenyl)prop-2-en-1-one
CID 71952275

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (CID 4098839) is 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C(=O)C(=Cc2cc(OC)ccc2OC)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is BCKXJZBWRSMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-4-15-32-20-11-9-18(10-12-20)26(29)22(27-28-23-7-5-6-8-25(23)33-27)17-19-16-21(30-2)13-14-24(19)31-3/h5-14,16-17H,4,15H2,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?
2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 443.50 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4098839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).