2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid

C28H23NO11 — CID 142491945

IUPAC2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OCCN(CCOC(=O)c1ccccc1C(=O)O)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H23NO11/c30-23(17-7-1-2-8-18(17)24(31)32)29(13-15-39-27(37)21-11-5-3-9-19(21)25(33)34)14-16-40-28(38)22-12-6-4-10-20(22)26(35)36/h1-12H,13-16H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyWSRMCCLAKVSMBX-UHFFFAOYSA-N
MW549.49 g/mol
LogP2.94
Rot. Bonds12

About 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid

2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid (PubChem CID 142491945) has the molecular formula C28H23NO11 and a molecular weight of 549.49 g/mol. Its IUPAC name is 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid
PubChem CID142491945
Molecular FormulaC28H23NO11
Molecular Weight549.49 g/mol
Exact Mass549.13
IUPAC Name2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OCCN(CCOC(=O)c1ccccc1C(=O)O)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H23NO11/c30-23(17-7-1-2-8-18(17)24(31)32)29(13-15-39-27(37)21-11-5-3-9-19(21)25(33)34)14-16-40-28(38)22-12-6-4-10-20(22)26(35)36/h1-12H,13-16H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyWSRMCCLAKVSMBX-UHFFFAOYSA-N
XLogP2.94
TPSA184.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid (CID 142491945) is 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)OCCN(CCOC(=O)c1ccccc1C(=O)O)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid?
The InChIKey is WSRMCCLAKVSMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO11/c30-23(17-7-1-2-8-18(17)24(31)32)29(13-15-39-27(37)21-11-5-3-9-19(21)25(33)34)14-16-40-28(38)22-12-6-4-10-20(22)26(35)36/h1-12H,13-16H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid?
2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid has a molecular weight of 549.49 g/mol, XLogP of 2.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(2-carboxybenzoyl)oxyethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 142491945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).