[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate

C22H18BrNO7 — CID 126202712

IUPAC[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate
SMILESCCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(OC(C)=O)c(OC)c2)OC1=O
InChIInChI=1S/C22H18BrNO7/c1-4-20(26)30-17-8-6-15(23)9-14(17)10-16-22(27)31-21(24-16)13-5-7-18(29-12(2)25)19(11-13)28-3/h5-11H,4H2,1-3H3/b16-10-
InChIKeyZLSCJNQKKXZIBR-YBEGLDIGSA-N
MW488.29 g/mol
LogP4.04
Rot. Bonds6

About [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate (PubChem CID 126202712) has the molecular formula C22H18BrNO7 and a molecular weight of 488.29 g/mol. Its IUPAC name is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate.

Molecular Properties

Compound Name[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate
PubChem CID126202712
Molecular FormulaC22H18BrNO7
Molecular Weight488.29 g/mol
Exact Mass487.03
IUPAC Name[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate
SMILESCCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(OC(C)=O)c(OC)c2)OC1=O
InChIInChI=1S/C22H18BrNO7/c1-4-20(26)30-17-8-6-15(23)9-14(17)10-16-22(27)31-21(24-16)13-5-7-18(29-12(2)25)19(11-13)28-3/h5-11H,4H2,1-3H3/b16-10-
InChIKeyZLSCJNQKKXZIBR-YBEGLDIGSA-N
XLogP4.04
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate
CID 126199586
(4E)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432372
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-diethoxyphenyl)-1,3-oxazol-5-one
CID 2432374
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126198871
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate
CID 126198011
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198950
(4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6515517
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126196972
[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate
CID 18527436
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
[4-[[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4582721

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate?
The IUPAC name of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate (CID 126202712) is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate.
What is the SMILES notation for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate?
The canonical SMILES for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate is CCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(OC(C)=O)c(OC)c2)OC1=O.
What is the InChIKey of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate?
The InChIKey is ZLSCJNQKKXZIBR-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H18BrNO7/c1-4-20(26)30-17-8-6-15(23)9-14(17)10-16-22(27)31-21(24-16)13-5-7-18(29-12(2)25)19(11-13)28-3/h5-11H,4H2,1-3H3/b16-10-.
What are the key properties of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate?
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate has a molecular weight of 488.29 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] propanoate is sourced from PubChem (CID 126202712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).