(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate

C17H17ClO5 — CID 18150581

IUPAC(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
SMILESCOc1cc(COC(=O)c2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C17H17ClO5/c1-20-14-7-11(8-15(21-2)16(14)22-3)10-23-17(19)12-5-4-6-13(18)9-12/h4-9H,10H2,1-3H3
InChIKeyUPHOEMNCWZQMHS-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.72
Rot. Bonds6

About (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate

(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate (PubChem CID 18150581) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
PubChem CID18150581
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
SMILESCOc1cc(COC(=O)c2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C17H17ClO5/c1-20-14-7-11(8-15(21-2)16(14)22-3)10-23-17(19)12-5-4-6-13(18)9-12/h4-9H,10H2,1-3H3
InChIKeyUPHOEMNCWZQMHS-UHFFFAOYSA-N
XLogP3.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55496698
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
(3-chlorophenyl)methyl 3-(aminomethyl)benzoate
CID 65127479
(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 9095597
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(3-chlorophenyl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 1305098
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate (CID 18150581) is (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate is COc1cc(COC(=O)c2cccc(Cl)c2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate?
The InChIKey is UPHOEMNCWZQMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-20-14-7-11(8-15(21-2)16(14)22-3)10-23-17(19)12-5-4-6-13(18)9-12/h4-9H,10H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate?
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate has a molecular weight of 336.77 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate is sourced from PubChem (CID 18150581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).