(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane

C26H32Cl2O4 — CID 143337733

IUPAC(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane
SMILESCC.COc1cc(C)c(Cl)cc1C(=O)C1CC1.COc1cc(Cl)c(C)cc1C(=O)C1CC1
InChIInChI=1S/2C12H13ClO2.C2H6/c1-7-5-11(15-2)9(6-10(7)13)12(14)8-3-4-8;1-7-5-9(12(14)8-3-4-8)11(15-2)6-10(7)13;1-2/h2*5-6,8H,3-4H2,1-2H3;1-2H3
InChIKeyPSWXXBZOGXNYCW-UHFFFAOYSA-N
MW479.44 g/mol
LogP7.53
Rot. Bonds6

About (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane

(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane (PubChem CID 143337733) has the molecular formula C26H32Cl2O4 and a molecular weight of 479.44 g/mol. Its IUPAC name is (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane.

Molecular Properties

Compound Name(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane
PubChem CID143337733
Molecular FormulaC26H32Cl2O4
Molecular Weight479.44 g/mol
Exact Mass478.17
IUPAC Name(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane
SMILESCC.COc1cc(C)c(Cl)cc1C(=O)C1CC1.COc1cc(Cl)c(C)cc1C(=O)C1CC1
InChIInChI=1S/2C12H13ClO2.C2H6/c1-7-5-11(15-2)9(6-10(7)13)12(14)8-3-4-8;1-7-5-9(12(14)8-3-4-8)11(15-2)6-10(7)13;1-2/h2*5-6,8H,3-4H2,1-2H3;1-2H3
InChIKeyPSWXXBZOGXNYCW-UHFFFAOYSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-2,5-dimethoxyphenyl)-cyclopropylmethanone
CID 82268057
cyclohexyl-(2-methoxy-4,5-dimethylphenyl)methanone
CID 82049372
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
cyclohexyl-(4-methoxy-2,5-dimethylphenyl)methanone
CID 82049373
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone
CID 116916868
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
(3-aminocyclobutyl)-(2,5-dimethoxy-4-methylphenyl)methanone
CID 116917726
2-bromo-2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanone
CID 116863865
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 47205603
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-1-ylethanone
CID 82053056
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917060

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane?
The IUPAC name of (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane (CID 143337733) is (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane.
What is the SMILES notation for (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane?
The canonical SMILES for (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane is CC.COc1cc(C)c(Cl)cc1C(=O)C1CC1.COc1cc(Cl)c(C)cc1C(=O)C1CC1.
What is the InChIKey of (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane?
The InChIKey is PSWXXBZOGXNYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13ClO2.C2H6/c1-7-5-11(15-2)9(6-10(7)13)12(14)8-3-4-8;1-7-5-9(12(14)8-3-4-8)11(15-2)6-10(7)13;1-2/h2*5-6,8H,3-4H2,1-2H3;1-2H3.
What are the key properties of (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane?
(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane has a molecular weight of 479.44 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane is sourced from PubChem (CID 143337733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).