1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone

C14H17BrO3 — CID 65008577

IUPAC1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC1(CBr)CC1
InChIInChI=1S/C14H17BrO3/c1-10(16)11-3-4-12(13(7-11)17-2)18-9-14(8-15)5-6-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyIFVUUAHMLZHPHB-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.45
Rot. Bonds6

About 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone

1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone (PubChem CID 65008577) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
PubChem CID65008577
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC1(CBr)CC1
InChIInChI=1S/C14H17BrO3/c1-10(16)11-3-4-12(13(7-11)17-2)18-9-14(8-15)5-6-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyIFVUUAHMLZHPHB-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[1-(bromomethyl)cyclobutyl]methoxy]-3-methoxybenzoate
CID 65007897
1-[4-[[1-(bromomethyl)cyclopentyl]methoxy]phenyl]ethanone
CID 65001694
tert-butyl N-[1-[(4-acetyl-2-methoxyphenoxy)methyl]cyclopropyl]carbamate
CID 66671985
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
2-[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498044
1-(4-acetyl-2-methoxyphenoxy)butan-2-one
CID 62041056
1-[4-[(1-hydroxycyclopentyl)methoxy]-3-methylphenyl]ethanone
CID 112548755
3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 24677627
1-[3-methoxy-4-(1-methylcyclohexyl)oxyphenyl]ethanone
CID 117052296
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanone
CID 116521891
1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone
CID 65010866

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone (CID 65008577) is 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC1(CBr)CC1.
What is the InChIKey of 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone?
The InChIKey is IFVUUAHMLZHPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-10(16)11-3-4-12(13(7-11)17-2)18-9-14(8-15)5-6-14/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone?
1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone has a molecular weight of 313.19 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 65008577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).