3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid

C29H21N3O11S — CID 3605856

IUPAC3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid
SMILESCc1ccc(C(=O)O)c([N+](=O)[O-])c1Sc1cc(OCc2ccccc2)c([N+](=O)[O-])c(C(=O)OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C29H21N3O11S/c1-17-12-13-20(28(33)34)24(30(36)37)27(17)44-22-14-21(42-15-18-8-4-2-5-9-18)25(31(38)39)23(26(22)32(40)41)29(35)43-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,33,34)
InChIKeyPYLMTPPBNRNGGP-UHFFFAOYSA-N
MW619.56 g/mol
LogP6.51
Rot. Bonds12

About 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid

3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid (PubChem CID 3605856) has the molecular formula C29H21N3O11S and a molecular weight of 619.56 g/mol. Its IUPAC name is 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid
PubChem CID3605856
Molecular FormulaC29H21N3O11S
Molecular Weight619.56 g/mol
Exact Mass619.09
IUPAC Name3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid
SMILESCc1ccc(C(=O)O)c([N+](=O)[O-])c1Sc1cc(OCc2ccccc2)c([N+](=O)[O-])c(C(=O)OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C29H21N3O11S/c1-17-12-13-20(28(33)34)24(30(36)37)27(17)44-22-14-21(42-15-18-8-4-2-5-9-18)25(31(38)39)23(26(22)32(40)41)29(35)43-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,33,34)
InChIKeyPYLMTPPBNRNGGP-UHFFFAOYSA-N
XLogP6.51
TPSA202.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid
CID 172685097
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
CID 66940393
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate
CID 139724453
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
CID 91863246
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid?
The IUPAC name of 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid (CID 3605856) is 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid?
The canonical SMILES for 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid is Cc1ccc(C(=O)O)c([N+](=O)[O-])c1Sc1cc(OCc2ccccc2)c([N+](=O)[O-])c(C(=O)OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid?
The InChIKey is PYLMTPPBNRNGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O11S/c1-17-12-13-20(28(33)34)24(30(36)37)27(17)44-22-14-21(42-15-18-8-4-2-5-9-18)25(31(38)39)23(26(22)32(40)41)29(35)43-16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,33,34).
What are the key properties of 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid?
3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid has a molecular weight of 619.56 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitro-5-phenylmethoxy-3-phenylmethoxycarbonylphenyl)sulfanyl-4-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 3605856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).