(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate

C18H19BrO4 — CID 1406365

IUPAC(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(Br)c(CCC(=O)Oc2cccc(C)c2)cc1OC
InChIInChI=1S/C18H19BrO4/c1-12-5-4-6-14(9-12)23-18(20)8-7-13-10-16(21-2)17(22-3)11-15(13)19/h4-6,9-11H,7-8H2,1-3H3
InChIKeyPSIPEFWBJJDKSA-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.31
Rot. Bonds6

About (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate

(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate (PubChem CID 1406365) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
PubChem CID1406365
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(Br)c(CCC(=O)Oc2cccc(C)c2)cc1OC
InChIInChI=1S/C18H19BrO4/c1-12-5-4-6-14(9-12)23-18(20)8-7-13-10-16(21-2)17(22-3)11-15(13)19/h4-6,9-11H,7-8H2,1-3H3
InChIKeyPSIPEFWBJJDKSA-UHFFFAOYSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406363
(2,6-dimethylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 1406368
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 3-aminopropanoate
CID 82111471
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970699
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
(3-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886604
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
3-(2-bromo-4,5-dimethoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 1406311
(3-methylphenyl) 4-methylpentanoate
CID 78776851

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The IUPAC name of (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate (CID 1406365) is (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The canonical SMILES for (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate is COc1cc(Br)c(CCC(=O)Oc2cccc(C)c2)cc1OC.
What is the InChIKey of (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
The InChIKey is PSIPEFWBJJDKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-12-5-4-6-14(9-12)23-18(20)8-7-13-10-16(21-2)17(22-3)11-15(13)19/h4-6,9-11H,7-8H2,1-3H3.
What are the key properties of (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate?
(3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate has a molecular weight of 379.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-(2-bromo-4,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 1406365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).