5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

C23H19NO8 — CID 70531085

IUPAC5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C23H19NO8/c1-11-7-14(9-17(20(11)25)22(27)28)19(13-3-5-16(6-4-13)24(31)32)15-8-12(2)21(26)18(10-15)23(29)30/h3-10,19,25-26H,1-2H3,(H,27,28)(H,29,30)
InChIKeyOEDICUNPQDVBBT-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.20
Rot. Bonds6

About 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 70531085) has the molecular formula C23H19NO8 and a molecular weight of 437.40 g/mol. Its IUPAC name is 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
PubChem CID70531085
Molecular FormulaC23H19NO8
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Name5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIInChI=1S/C23H19NO8/c1-11-7-14(9-17(20(11)25)22(27)28)19(13-3-5-16(6-4-13)24(31)32)15-8-12(2)21(26)18(10-15)23(29)30/h3-10,19,25-26H,1-2H3,(H,27,28)(H,29,30)
InChIKeyOEDICUNPQDVBBT-UHFFFAOYSA-N
XLogP4.20
TPSA158.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.20
H-Bond Donors ≤ 54
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid
CID 70531614
5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 139751325
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane
CID 139145272
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid
CID 23386775
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
CID 4572204
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid (CID 70531085) is 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid is Cc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O.
What is the InChIKey of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is OEDICUNPQDVBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO8/c1-11-7-14(9-17(20(11)25)22(27)28)19(13-3-5-16(6-4-13)24(31)32)15-8-12(2)21(26)18(10-15)23(29)30/h3-10,19,25-26H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 437.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 70531085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).