[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

C24H21ClO5 — CID 12800316

IUPAC[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(O)CCl)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21ClO5/c1-15-3-7-17(8-4-15)23(27)29-21-12-11-19(20(26)14-25)13-22(21)30-24(28)18-9-5-16(2)6-10-18/h3-13,20,26H,14H2,1-2H3
InChIKeyYSLNHHHZPQVHMQ-UHFFFAOYSA-N
MW424.88 g/mol
LogP5.01
Rot. Bonds6

About [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (PubChem CID 12800316) has the molecular formula C24H21ClO5 and a molecular weight of 424.88 g/mol. Its IUPAC name is [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
PubChem CID12800316
Molecular FormulaC24H21ClO5
Molecular Weight424.88 g/mol
Exact Mass424.11
IUPAC Name[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(O)CCl)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21ClO5/c1-15-3-7-17(8-4-15)23(27)29-21-12-11-19(20(26)14-25)13-22(21)30-24(28)18-9-5-16(2)6-10-18/h3-13,20,26H,14H2,1-2H3
InChIKeyYSLNHHHZPQVHMQ-UHFFFAOYSA-N
XLogP5.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-[2-(dibenzylamino)-1-hydroxyethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080845
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70553079
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (CID 12800316) is [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(O)CCl)cc2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The InChIKey is YSLNHHHZPQVHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO5/c1-15-3-7-17(8-4-15)23(27)29-21-12-11-19(20(26)14-25)13-22(21)30-24(28)18-9-5-16(2)6-10-18/h3-13,20,26H,14H2,1-2H3.
What are the key properties of [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate has a molecular weight of 424.88 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 12800316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).