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

C27H23NO10 — CID 70531614

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

2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid (PubChem CID 70531614) has the molecular formula C27H23NO10 and a molecular weight of 521.48 g/mol. Its IUPAC name is 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid
• PubChem CID: 70531614
• Molecular Formula: C27H23NO10
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid
• SMILES: CC(=O)Oc1c(C)cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(C)c(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O
• InChI: InChI=1S/C27H23NO10/c1-13-9-18(11-21(26(31)32)24(13)37-15(3)29)23(17-5-7-20(8-6-17)28(35)36)19-10-14(2)25(38-16(4)30)22(12-19)27(33)34/h5-12,23H,1-4H3,(H,31,32)(H,33,34)
• InChIKey: VEUGOUSQLCIPHX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 170.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid?

The IUPAC name of 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid (CID 70531614) is 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid.

What is the SMILES notation for 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid?

The canonical SMILES for 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid is CC(=O)Oc1c(C)cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(C)c(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O.

What is the InChIKey of 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid?

The InChIKey is VEUGOUSQLCIPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO10/c1-13-9-18(11-21(26(31)32)24(13)37-15(3)29)23(17-5-7-20(8-6-17)28(35)36)19-10-14(2)25(38-16(4)30)22(12-19)27(33)34/h5-12,23H,1-4H3,(H,31,32)(H,33,34).

What are the key properties of 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid?

2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid has a molecular weight of 521.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxy-5-[(4-acetyloxy-3-carboxy-5-methylphenyl)-(4-nitrophenyl)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 70531614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).