2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid

C25H23ClN4O5 — CID 71516594

IUPAC2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)NCc3ccccc3C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN4O5/c26-21-13-19(35-24(34)16-5-9-18(10-6-16)30-25(27)28)11-7-15(21)8-12-22(31)29-14-17-3-1-2-4-20(17)23(32)33/h1-7,9-11,13H,8,12,14H2,(H,29,31)(H,32,33)(H4,27,28,30)
InChIKeyJQTQZVMIMLAMLE-UHFFFAOYSA-N
MW494.94 g/mol
LogP3.41
Rot. Bonds9

About 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid

2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid (PubChem CID 71516594) has the molecular formula C25H23ClN4O5 and a molecular weight of 494.94 g/mol. Its IUPAC name is 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid
PubChem CID71516594
Molecular FormulaC25H23ClN4O5
Molecular Weight494.94 g/mol
Exact Mass494.14
IUPAC Name2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)NCc3ccccc3C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN4O5/c26-21-13-19(35-24(34)16-5-9-18(10-6-16)30-25(27)28)11-7-15(21)8-12-22(31)29-14-17-3-1-2-4-20(17)23(32)33/h1-7,9-11,13H,8,12,14H2,(H,29,31)(H,32,33)(H4,27,28,30)
InChIKeyJQTQZVMIMLAMLE-UHFFFAOYSA-N
XLogP3.41
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid?
The IUPAC name of 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid (CID 71516594) is 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)NCc3ccccc3C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid?
The InChIKey is JQTQZVMIMLAMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5/c26-21-13-19(35-24(34)16-5-9-18(10-6-16)30-25(27)28)11-7-15(21)8-12-22(31)29-14-17-3-1-2-4-20(17)23(32)33/h1-7,9-11,13H,8,12,14H2,(H,29,31)(H,32,33)(H4,27,28,30).
What are the key properties of 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid?
2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid has a molecular weight of 494.94 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 71516594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).