2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one

C14H14BrClO3 — CID 90239222

IUPAC2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=C(c2c(Cl)cc(Br)cc2OC)C(=O)CCC1
InChIInChI=1S/C14H14BrClO3/c1-18-11-5-3-4-10(17)14(11)13-9(16)6-8(15)7-12(13)19-2/h6-7H,3-5H2,1-2H3
InChIKeyHFMNXAVDNDOCTC-UHFFFAOYSA-N
MW345.62 g/mol
LogP4.22
Rot. Bonds3

About 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one

2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one (PubChem CID 90239222) has the molecular formula C14H14BrClO3 and a molecular weight of 345.62 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one
PubChem CID90239222
Molecular FormulaC14H14BrClO3
Molecular Weight345.62 g/mol
Exact Mass343.98
IUPAC Name2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=C(c2c(Cl)cc(Br)cc2OC)C(=O)CCC1
InChIInChI=1S/C14H14BrClO3/c1-18-11-5-3-4-10(17)14(11)13-9(16)6-8(15)7-12(13)19-2/h6-7H,3-5H2,1-2H3
InChIKeyHFMNXAVDNDOCTC-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one (CID 90239222) is 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one is COC1=C(c2c(Cl)cc(Br)cc2OC)C(=O)CCC1.
What is the InChIKey of 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one?
The InChIKey is HFMNXAVDNDOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClO3/c1-18-11-5-3-4-10(17)14(11)13-9(16)6-8(15)7-12(13)19-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one?
2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one has a molecular weight of 345.62 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-6-methoxyphenyl)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 90239222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).