[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate

C24H25BrO6 — CID 71698903

IUPAC[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/Cc1ccc(Br)cc1
InChIInChI=1S/C24H25BrO6/c1-4-14-30-24(27)22(16-18-10-13-20(28-2)21(15-18)29-3)31-23(26)7-5-6-17-8-11-19(25)12-9-17/h4-5,7-13,15,22H,1,6,14,16H2,2-3H3/b7-5+
InChIKeyOLQZSJAQRDSLKX-FNORWQNLSA-N
MW489.36 g/mol
LogP4.45
Rot. Bonds11

About [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate

[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate (PubChem CID 71698903) has the molecular formula C24H25BrO6 and a molecular weight of 489.36 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
PubChem CID71698903
Molecular FormulaC24H25BrO6
Molecular Weight489.36 g/mol
Exact Mass488.08
IUPAC Name[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/Cc1ccc(Br)cc1
InChIInChI=1S/C24H25BrO6/c1-4-14-30-24(27)22(16-18-10-13-20(28-2)21(15-18)29-3)31-23(26)7-5-6-17-8-11-19(25)12-9-17/h4-5,7-13,15,22H,1,6,14,16H2,2-3H3/b7-5+
InChIKeyOLQZSJAQRDSLKX-FNORWQNLSA-N
XLogP4.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 71654195
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699167
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(4-methoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699165
prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
CID 71654357
prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate
CID 10973744
prop-2-enyl 2-hydroxy-3-(4-methoxy-3-prop-2-enoxyphenyl)propanoate
CID 149406370
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
CID 125467212
methyl (Z)-4-(4-bromophenyl)but-2-enoate
CID 118947159
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
CID 71652193
1-(3-methoxy-4-prop-2-enoxyphenyl)propan-2-amine
CID 60906895

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate (CID 71698903) is [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate is C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/Cc1ccc(Br)cc1.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate?
The InChIKey is OLQZSJAQRDSLKX-FNORWQNLSA-N. The full InChI is InChI=1S/C24H25BrO6/c1-4-14-30-24(27)22(16-18-10-13-20(28-2)21(15-18)29-3)31-23(26)7-5-6-17-8-11-19(25)12-9-17/h4-5,7-13,15,22H,1,6,14,16H2,2-3H3/b7-5+.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate?
[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate has a molecular weight of 489.36 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate is sourced from PubChem (CID 71698903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).