[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate

C27H27ClO4 — CID 126551927

IUPAC[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
SMILESCc1c(OCc2cccc(-c3ccc(Cl)c(OC=O)c3)c2)ccc(C(=O)CC(C)C)c1C
InChIInChI=1S/C27H27ClO4/c1-17(2)12-25(30)23-9-11-26(19(4)18(23)3)31-15-20-6-5-7-21(13-20)22-8-10-24(28)27(14-22)32-16-29/h5-11,13-14,16-17H,12,15H2,1-4H3
InChIKeyGRVMBHZMMJDFQO-UHFFFAOYSA-N
MW450.96 g/mol
LogP6.97
Rot. Bonds9

About [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate

[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate (PubChem CID 126551927) has the molecular formula C27H27ClO4 and a molecular weight of 450.96 g/mol. Its IUPAC name is [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate.

Molecular Properties

Compound Name[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
PubChem CID126551927
Molecular FormulaC27H27ClO4
Molecular Weight450.96 g/mol
Exact Mass450.16
IUPAC Name[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
SMILESCc1c(OCc2cccc(-c3ccc(Cl)c(OC=O)c3)c2)ccc(C(=O)CC(C)C)c1C
InChIInChI=1S/C27H27ClO4/c1-17(2)12-25(30)23-9-11-26(19(4)18(23)3)31-15-20-6-5-7-21(13-20)22-8-10-24(28)27(14-22)32-16-29/h5-11,13-14,16-17H,12,15H2,1-4H3
InChIKeyGRVMBHZMMJDFQO-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.96
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551922
tris(carbon dioxide);[4-[[3-[[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]methyl]phenyl]methoxy]phenyl] formate;[4-[[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]methoxy]phenyl] formate;2-cyclopentyl-1-[2-hydroxy-3-methyl-4-[[3-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone;[4-[[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]methoxy]phenyl] formate;1-[2,3-dimethyl-4-[[3-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-3-methylbutan-1-one;[4-[[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]methoxy]phenyl] formate;1-[2-hydroxy-3-methyl-4-[[3-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-3-methylbutan-1-one
CID 160916034
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
CID 118447083
[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
CID 126551914
[3-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551883
1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 82494135
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
[3-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]phenyl] formate;[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]phenyl] formate;[3-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate;[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 158671931
3-methyl-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005137
2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid
CID 175660787
1-[4-[4-[2-(3-chlorophenyl)benzimidazol-1-yl]oxybutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-1-one
CID 69249903

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
The IUPAC name of [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate (CID 126551927) is [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate.
What is the SMILES notation for [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
The canonical SMILES for [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate is Cc1c(OCc2cccc(-c3ccc(Cl)c(OC=O)c3)c2)ccc(C(=O)CC(C)C)c1C.
What is the InChIKey of [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
The InChIKey is GRVMBHZMMJDFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClO4/c1-17(2)12-25(30)23-9-11-26(19(4)18(23)3)31-15-20-6-5-7-21(13-20)22-8-10-24(28)27(14-22)32-16-29/h5-11,13-14,16-17H,12,15H2,1-4H3.
What are the key properties of [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate?
[2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate has a molecular weight of 450.96 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3-[[2,3-dimethyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate is sourced from PubChem (CID 126551927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).