(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate

C18H19BrO3 — CID 23012701

IUPAC(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C18H19BrO3/c1-4-7-21-17-6-5-14(19)11-16(17)18(20)22-15-9-12(2)8-13(3)10-15/h5-6,8-11H,4,7H2,1-3H3
InChIKeyRVXBYRXCVGCJFK-UHFFFAOYSA-N
MW363.25 g/mol
LogP5.07
Rot. Bonds5

About (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate

(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate (PubChem CID 23012701) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
PubChem CID23012701
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C18H19BrO3/c1-4-7-21-17-6-5-14(19)11-16(17)18(20)22-15-9-12(2)8-13(3)10-15/h5-6,8-11H,4,7H2,1-3H3
InChIKeyRVXBYRXCVGCJFK-UHFFFAOYSA-N
XLogP5.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.25
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
CID 17087303
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
5-bromo-2-propoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 17351395
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
CID 54854392
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
5-bromo-N'-(2-methylbenzoyl)-2-propoxybenzohydrazide
CID 17351741
5-bromo-2-nonoxybenzoic acid
CID 43129492
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate?
The IUPAC name of (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate (CID 23012701) is (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate?
The canonical SMILES for (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate is CCCOc1ccc(Br)cc1C(=O)Oc1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate?
The InChIKey is RVXBYRXCVGCJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-4-7-21-17-6-5-14(19)11-16(17)18(20)22-15-9-12(2)8-13(3)10-15/h5-6,8-11H,4,7H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate?
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate has a molecular weight of 363.25 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate is sourced from PubChem (CID 23012701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).