(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate

C21H17NO5S — CID 7361688

IUPAC(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5S/c1-28-20-12-11-15(13-18(20)22(24)25)21(23)26-14-16-7-5-6-10-19(16)27-17-8-3-2-4-9-17/h2-13H,14H2,1H3
InChIKeyCTWZQWAWPAQMSS-UHFFFAOYSA-N
MW395.44 g/mol
LogP5.47
Rot. Bonds7

About (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate

(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7361688) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7361688
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5S/c1-28-20-12-11-15(13-18(20)22(24)25)21(23)26-14-16-7-5-6-10-19(16)27-17-8-3-2-4-9-17/h2-13H,14H2,1H3
InChIKeyCTWZQWAWPAQMSS-UHFFFAOYSA-N
XLogP5.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
CID 7961821
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848
2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
propyl 3-nitro-4-phenoxybenzoate
CID 59878183
naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
CID 4574380
(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678276
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361712
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369

Frequently Asked Questions

What is the IUPAC name of (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7361688) is (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2ccccc2Oc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is CTWZQWAWPAQMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-28-20-12-11-15(13-18(20)22(24)25)21(23)26-14-16-7-5-6-10-19(16)27-17-8-3-2-4-9-17/h2-13H,14H2,1H3.
What are the key properties of (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate?
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 395.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7361688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).