[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate

C18H17ClO3 — CID 139602116

IUPAC[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(-c2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-3-12(2)18(21)22-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(19)20/h4-12H,3H2,1-2H3
InChIKeyQXPCOROCNYWDJT-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.68
Rot. Bonds5

About [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate

[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate (PubChem CID 139602116) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
PubChem CID139602116
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1ccc(-c2ccc(C(=O)Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-3-12(2)18(21)22-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(19)20/h4-12H,3H2,1-2H3
InChIKeyQXPCOROCNYWDJT-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate
CID 147854880
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
(4-carbonochloridoylphenyl) acetate
CID 2756254
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845

Frequently Asked Questions

What is the IUPAC name of [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate?
The IUPAC name of [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate (CID 139602116) is [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate?
The canonical SMILES for [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(-c2ccc(C(=O)Cl)cc2)cc1.
What is the InChIKey of [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate?
The InChIKey is QXPCOROCNYWDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-3-12(2)18(21)22-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(19)20/h4-12H,3H2,1-2H3.
What are the key properties of [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate?
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate has a molecular weight of 316.78 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate is sourced from PubChem (CID 139602116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).