4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid

C31H29N3O7 — CID 4061206

IUPAC4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c-2cc1C
InChIInChI=1S/C31H29N3O7/c1-5-32-23-14-25-21(11-16(23)3)29(22-12-17(4)24(33-6-2)15-26(22)40-25)20-13-18(7-8-19(20)30(37)38)31(39)41-34-27(35)9-10-28(34)36/h7-8,11-15,32H,5-6,9-10H2,1-4H3,(H,37,38)/b33-24+
InChIKeyFNAUWKPBJZIPBA-IWBSIUBASA-N
MW555.59 g/mol
LogP5.09
Rot. Bonds7

About 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid (PubChem CID 4061206) has the molecular formula C31H29N3O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
PubChem CID4061206
Molecular FormulaC31H29N3O7
Molecular Weight555.59 g/mol
Exact Mass555.20
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
SMILESCC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c-2cc1C
InChIInChI=1S/C31H29N3O7/c1-5-32-23-14-25-21(11-16(23)3)29(22-12-17(4)24(33-6-2)15-26(22)40-25)20-13-18(7-8-19(20)30(37)38)31(39)41-34-27(35)9-10-28(34)36/h7-8,11-15,32H,5-6,9-10H2,1-4H3,(H,37,38)/b33-24+
InChIKeyFNAUWKPBJZIPBA-IWBSIUBASA-N
XLogP5.09
TPSA138.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid (CID 4061206) is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c-2cc1C.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
The InChIKey is FNAUWKPBJZIPBA-IWBSIUBASA-N. The full InChI is InChI=1S/C31H29N3O7/c1-5-32-23-14-25-21(11-16(23)3)29(22-12-17(4)24(33-6-2)15-26(22)40-25)20-13-18(7-8-19(20)30(37)38)31(39)41-34-27(35)9-10-28(34)36/h7-8,11-15,32H,5-6,9-10H2,1-4H3,(H,37,38)/b33-24+.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid has a molecular weight of 555.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid is sourced from PubChem (CID 4061206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).