2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid

C32H37N3O4 — CID 167320712

IUPAC2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid
SMILESCC/N=c1\cc2oc3cc(NC)ccc3c(-c3ccc(C(=O)NCC(C)(C)C(C)C)cc3C(=O)O)c-2cc1C
InChIInChI=1S/C32H37N3O4/c1-8-34-26-16-28-25(13-19(26)4)29(23-12-10-21(33-7)15-27(23)39-28)22-11-9-20(14-24(22)31(37)38)30(36)35-17-32(5,6)18(2)3/h9-16,18,33H,8,17H2,1-7H3,(H,35,36)(H,37,38)/b34-26+
InChIKeyNUNHVSHAINEGDF-JJNGWGCYSA-N
MW527.67 g/mol
LogP6.59
Rot. Bonds8

About 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid

2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid (PubChem CID 167320712) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid
PubChem CID167320712
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid
SMILESCC/N=c1\cc2oc3cc(NC)ccc3c(-c3ccc(C(=O)NCC(C)(C)C(C)C)cc3C(=O)O)c-2cc1C
InChIInChI=1S/C32H37N3O4/c1-8-34-26-16-28-25(13-19(26)4)29(23-12-10-21(33-7)15-27(23)39-28)22-11-9-20(14-24(22)31(37)38)30(36)35-17-32(5,6)18(2)3/h9-16,18,33H,8,17H2,1-7H3,(H,35,36)(H,37,38)/b34-26+
InChIKeyNUNHVSHAINEGDF-JJNGWGCYSA-N
XLogP6.59
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid?
The IUPAC name of 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid (CID 167320712) is 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid is CC/N=c1\cc2oc3cc(NC)ccc3c(-c3ccc(C(=O)NCC(C)(C)C(C)C)cc3C(=O)O)c-2cc1C.
What is the InChIKey of 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid?
The InChIKey is NUNHVSHAINEGDF-JJNGWGCYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-8-34-26-16-28-25(13-19(26)4)29(23-12-10-21(33-7)15-27(23)39-28)22-11-9-20(14-24(22)31(37)38)30(36)35-17-32(5,6)18(2)3/h9-16,18,33H,8,17H2,1-7H3,(H,35,36)(H,37,38)/b34-26+.
What are the key properties of 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid?
2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid has a molecular weight of 527.67 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 167320712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).