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

C27H22BrNO8 — CID 126200923

IUPAC[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H22BrNO8/c1-32-21-12-15(11-19-27(31)37-25(29-19)16-6-8-18(28)9-7-16)5-10-20(21)36-26(30)17-13-22(33-2)24(35-4)23(14-17)34-3/h5-14H,1-4H3/b19-11-
InChIKeyQPPFZUDOVVNDHF-ODLFYWEKSA-N
MW568.38 g/mol
LogP5.05
Rot. Bonds8

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

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126200923) has the molecular formula C27H22BrNO8 and a molecular weight of 568.38 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
PubChem CID126200923
Molecular FormulaC27H22BrNO8
Molecular Weight568.38 g/mol
Exact Mass567.05
IUPAC Name[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H22BrNO8/c1-32-21-12-15(11-19-27(31)37-25(29-19)16-6-8-18(28)9-7-16)5-10-20(21)36-26(30)17-13-22(33-2)24(35-4)23(14-17)34-3/h5-14H,1-4H3/b19-11-
InChIKeyQPPFZUDOVVNDHF-ODLFYWEKSA-N
XLogP5.05
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 19663031
[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate
CID 126197987
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[4-[[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 3930547
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126198871
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
CID 19663114
[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1336219
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
CID 19663126
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126200923) is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is QPPFZUDOVVNDHF-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H22BrNO8/c1-32-21-12-15(11-19-27(31)37-25(29-19)16-6-8-18(28)9-7-16)5-10-20(21)36-26(30)17-13-22(33-2)24(35-4)23(14-17)34-3/h5-14H,1-4H3/b19-11-.
What are the key properties of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 568.38 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126200923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).