(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate

C19H19BrO4 — CID 3307502

IUPAC(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2c(C)cc(Br)cc2C)cc1OC
InChIInChI=1S/C19H19BrO4/c1-12-9-15(20)10-13(2)19(12)24-18(21)8-6-14-5-7-16(22-3)17(11-14)23-4/h5-11H,1-4H3
InChIKeyYEKVNELHTDMBIO-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.70
Rot. Bonds5

About (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate

(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 3307502) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID3307502
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2c(C)cc(Br)cc2C)cc1OC
InChIInChI=1S/C19H19BrO4/c1-12-9-15(20)10-13(2)19(12)24-18(21)8-6-14-5-7-16(22-3)17(11-14)23-4/h5-11H,1-4H3
InChIKeyYEKVNELHTDMBIO-UHFFFAOYSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(3,4-dimethylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207772
(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184968
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 3307502) is (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2c(C)cc(Br)cc2C)cc1OC.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YEKVNELHTDMBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-12-9-15(20)10-13(2)19(12)24-18(21)8-6-14-5-7-16(22-3)17(11-14)23-4/h5-11H,1-4H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 391.26 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3307502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).