5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid

C30H18N2O6 — CID 155629346

IUPAC5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid
SMILESC#Cc1ccc(OC=O)c(C(=O)Nc2cccc3c(NC(=O)c4ccc(C#C)cc4C(=O)O)cccc23)c1
InChIInChI=1S/C30H18N2O6/c1-3-18-11-13-22(23(15-18)30(36)37)28(34)31-25-9-5-8-21-20(25)7-6-10-26(21)32-29(35)24-16-19(4-2)12-14-27(24)38-17-33/h1-2,5-17H,(H,31,34)(H,32,35)(H,36,37)
InChIKeyKWYVDOMRVIUIPQ-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.54
Rot. Bonds7

About 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid

5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid (PubChem CID 155629346) has the molecular formula C30H18N2O6 and a molecular weight of 502.48 g/mol. Its IUPAC name is 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid
PubChem CID155629346
Molecular FormulaC30H18N2O6
Molecular Weight502.48 g/mol
Exact Mass502.12
IUPAC Name5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid
SMILESC#Cc1ccc(OC=O)c(C(=O)Nc2cccc3c(NC(=O)c4ccc(C#C)cc4C(=O)O)cccc23)c1
InChIInChI=1S/C30H18N2O6/c1-3-18-11-13-22(23(15-18)30(36)37)28(34)31-25-9-5-8-21-20(25)7-6-10-26(21)32-29(35)24-16-19(4-2)12-14-27(24)38-17-33/h1-2,5-17H,(H,31,34)(H,32,35)(H,36,37)
InChIKeyKWYVDOMRVIUIPQ-UHFFFAOYSA-N
XLogP4.54
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid?
The IUPAC name of 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid (CID 155629346) is 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid?
The canonical SMILES for 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid is C#Cc1ccc(OC=O)c(C(=O)Nc2cccc3c(NC(=O)c4ccc(C#C)cc4C(=O)O)cccc23)c1.
What is the InChIKey of 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid?
The InChIKey is KWYVDOMRVIUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O6/c1-3-18-11-13-22(23(15-18)30(36)37)28(34)31-25-9-5-8-21-20(25)7-6-10-26(21)32-29(35)24-16-19(4-2)12-14-27(24)38-17-33/h1-2,5-17H,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid?
5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid has a molecular weight of 502.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[[5-[(5-ethynyl-2-formyloxybenzoyl)amino]naphthalen-1-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 155629346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).