(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate

C18H19ClO2 — CID 19166017

IUPAC(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(C)c(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C18H19ClO2/c1-10-6-11(2)16(12(3)7-10)18(20)21-15-8-13(4)17(19)14(5)9-15/h6-9H,1-5H3
InChIKeyMPBXWSPRJMQJDF-UHFFFAOYSA-N
MW302.80 g/mol
LogP5.10
Rot. Bonds2

About (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate

(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate (PubChem CID 19166017) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
PubChem CID19166017
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(C)c(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C18H19ClO2/c1-10-6-11(2)16(12(3)7-10)18(20)21-15-8-13(4)17(19)14(5)9-15/h6-9H,1-5H3
InChIKeyMPBXWSPRJMQJDF-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.80
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
CID 118592858
(4-chloro-3,5-dimethylphenyl) 2,2-dichloroacetate
CID 19170504
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
(3,5-dimethylphenyl) 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 16552943
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
2-chloro-1,3,5-trimethylbenzene;sulfur dioxide
CID 70454194
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 873694
(4-chloro-3,5-dimethylphenyl) N-chlorosulfonylcarbamate
CID 116799118
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 34063964
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate (CID 19166017) is (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2cc(C)c(Cl)c(C)c2)c(C)c1.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate?
The InChIKey is MPBXWSPRJMQJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-10-6-11(2)16(12(3)7-10)18(20)21-15-8-13(4)17(19)14(5)9-15/h6-9H,1-5H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate?
(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate has a molecular weight of 302.80 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate is sourced from PubChem (CID 19166017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).