1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one

C14H17BrO3 — CID 117498472

IUPAC1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one
SMILESCOc1cc(CC(C)=O)c(Br)cc1OCC1CC1
InChIInChI=1S/C14H17BrO3/c1-9(16)5-11-6-13(17-2)14(7-12(11)15)18-8-10-3-4-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyOINVWEWPSJLCTM-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.38
Rot. Bonds6

About 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one

1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one (PubChem CID 117498472) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one
PubChem CID117498472
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one
SMILESCOc1cc(CC(C)=O)c(Br)cc1OCC1CC1
InChIInChI=1S/C14H17BrO3/c1-9(16)5-11-6-13(17-2)14(7-12(11)15)18-8-10-3-4-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyOINVWEWPSJLCTM-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
1-[2-(cyclobutylmethoxy)-4,5-dimethylphenyl]propan-2-one
CID 117368520
2-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-1-amine
CID 117499898
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
3-[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-1-ol
CID 117429960
[4-(cyclobutylmethoxy)-3-methoxyphenyl] acetate
CID 68983653
2-[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]ethanamine
CID 117392715
N'-[2-(2-bromo-4,5-diethoxyphenyl)acetyl]-3,4-dimethoxybenzohydrazide
CID 35934164
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 43032148
1-[4-(cyclopropylmethoxy)-5-methoxy-2-pyridinyl]ethanone;[4-(cyclopropylmethoxy)-5-methoxy-2-pyridinyl]methanol
CID 157148379
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]propan-2-one
CID 117384831
2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 150261941

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one?
The IUPAC name of 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one (CID 117498472) is 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one.
What is the SMILES notation for 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one?
The canonical SMILES for 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one is COc1cc(CC(C)=O)c(Br)cc1OCC1CC1.
What is the InChIKey of 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one?
The InChIKey is OINVWEWPSJLCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9(16)5-11-6-13(17-2)14(7-12(11)15)18-8-10-3-4-10/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one?
1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one has a molecular weight of 313.19 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one is sourced from PubChem (CID 117498472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).