(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate

C17H16ClNO7 — CID 9095593

IUPAC(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
SMILESCOc1cc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C17H16ClNO7/c1-23-14-6-10(7-15(24-2)16(14)25-3)9-26-17(20)11-4-5-12(18)13(8-11)19(21)22/h4-8H,9H2,1-3H3
InChIKeyCSRNFYXPQUAQKF-UHFFFAOYSA-N
MW381.77 g/mol
LogP3.63
Rot. Bonds7

About (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate

(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate (PubChem CID 9095593) has the molecular formula C17H16ClNO7 and a molecular weight of 381.77 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
PubChem CID9095593
Molecular FormulaC17H16ClNO7
Molecular Weight381.77 g/mol
Exact Mass381.06
IUPAC Name(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
SMILESCOc1cc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C17H16ClNO7/c1-23-14-6-10(7-15(24-2)16(14)25-3)9-26-17(20)11-4-5-12(18)13(8-11)19(21)22/h4-8H,9H2,1-3H3
InChIKeyCSRNFYXPQUAQKF-UHFFFAOYSA-N
XLogP3.63
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
(2-amino-4-pyridinyl)methyl 4-chloro-3-nitrobenzoate
CID 100765084
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 42983016
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622345
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate (CID 9095593) is (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate is COc1cc(COC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate?
The InChIKey is CSRNFYXPQUAQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO7/c1-23-14-6-10(7-15(24-2)16(14)25-3)9-26-17(20)11-4-5-12(18)13(8-11)19(21)22/h4-8H,9H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate?
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate has a molecular weight of 381.77 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 9095593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).