[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

C29H28BrN3O6 — CID 171351866

IUPAC[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C(=O)OCc2cn(Cc3ccc(Br)cc3)nn2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H28BrN3O6/c1-35-25-11-7-20(14-27(25)37-3)13-24(21-8-12-26(36-2)28(15-21)38-4)29(34)39-18-23-17-33(32-31-23)16-19-5-9-22(30)10-6-19/h5-15,17H,16,18H2,1-4H3/b24-13+
InChIKeyMIYROQSROZRPMK-ZMOGYAJESA-N
MW594.46 g/mol
LogP5.41
Rot. Bonds11

About [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 171351866) has the molecular formula C29H28BrN3O6 and a molecular weight of 594.46 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID171351866
Molecular FormulaC29H28BrN3O6
Molecular Weight594.46 g/mol
Exact Mass593.12
IUPAC Name[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C(=O)OCc2cn(Cc3ccc(Br)cc3)nn2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H28BrN3O6/c1-35-25-11-7-20(14-27(25)37-3)13-24(21-8-12-26(36-2)28(15-21)38-4)29(34)39-18-23-17-33(32-31-23)16-19-5-9-22(30)10-6-19/h5-15,17H,16,18H2,1-4H3/b24-13+
InChIKeyMIYROQSROZRPMK-ZMOGYAJESA-N
XLogP5.41
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(3,4-dichlorophenyl)-2-oxoethyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
CID 171356339
2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
CID 5468999
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
2-[N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]-2,5-dimethoxyanilino]pyridine-3-carboxamide
CID 140677367
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
4-[(1-benzyltriazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 83525282
1-[(4-bromophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 1272041
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592369

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (CID 171351866) is [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C(/C(=O)OCc2cn(Cc3ccc(Br)cc3)nn2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MIYROQSROZRPMK-ZMOGYAJESA-N. The full InChI is InChI=1S/C29H28BrN3O6/c1-35-25-11-7-20(14-27(25)37-3)13-24(21-8-12-26(36-2)28(15-21)38-4)29(34)39-18-23-17-33(32-31-23)16-19-5-9-22(30)10-6-19/h5-15,17H,16,18H2,1-4H3/b24-13+.
What are the key properties of [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 594.46 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]triazol-4-yl]methyl (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 171351866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).