(2-chlorophenyl) 3,4,5-trimethoxybenzoate

C16H15ClO5 — CID 795484

IUPAC(2-chlorophenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C16H15ClO5/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-7-5-4-6-11(12)17/h4-9H,1-3H3
InChIKeyCAMROOZRQZWIII-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.59
Rot. Bonds5

About (2-chlorophenyl) 3,4,5-trimethoxybenzoate

(2-chlorophenyl) 3,4,5-trimethoxybenzoate (PubChem CID 795484) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is (2-chlorophenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3,4,5-trimethoxybenzoate
PubChem CID795484
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name(2-chlorophenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C16H15ClO5/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-7-5-4-6-11(12)17/h4-9H,1-3H3
InChIKeyCAMROOZRQZWIII-UHFFFAOYSA-N
XLogP3.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
(2-fluorophenyl) 3,5-dichloro-4-methoxybenzoate
CID 2242663
(2-methoxyphenyl) 5,6-dichloropyridine-3-carboxylate
CID 8778526
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3568299
(2-chlorophenyl) 4-ethylbenzoate
CID 583746

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (2-chlorophenyl) 3,4,5-trimethoxybenzoate (CID 795484) is (2-chlorophenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2-chlorophenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2-chlorophenyl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of (2-chlorophenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is CAMROOZRQZWIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-7-5-4-6-11(12)17/h4-9H,1-3H3.
What are the key properties of (2-chlorophenyl) 3,4,5-trimethoxybenzoate?
(2-chlorophenyl) 3,4,5-trimethoxybenzoate has a molecular weight of 322.74 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 795484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).