3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid

C34H26N2O7 — CID 54592177

IUPAC3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(CNC(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)c2)cc1)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C34H26N2O7/c37-27(20-43-34(42)30-28-10-3-1-6-23(28)16-24-7-2-4-11-29(24)30)19-36-31(38)22-14-12-21(13-15-22)18-35-32(39)25-8-5-9-26(17-25)33(40)41/h1-17H,18-20H2,(H,35,39)(H,36,38)(H,40,41)
InChIKeyFGRPDKIEOFQXET-UHFFFAOYSA-N
MW574.59 g/mol
LogP4.78
Rot. Bonds10

About 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid

3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid (PubChem CID 54592177) has the molecular formula C34H26N2O7 and a molecular weight of 574.59 g/mol. Its IUPAC name is 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid
PubChem CID54592177
Molecular FormulaC34H26N2O7
Molecular Weight574.59 g/mol
Exact Mass574.17
IUPAC Name3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(CNC(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)c2)cc1)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C34H26N2O7/c37-27(20-43-34(42)30-28-10-3-1-6-23(28)16-24-7-2-4-11-29(24)30)19-36-31(38)22-14-12-21(13-15-22)18-35-32(39)25-8-5-9-26(17-25)33(40)41/h1-17H,18-20H2,(H,35,39)(H,36,38)(H,40,41)
InChIKeyFGRPDKIEOFQXET-UHFFFAOYSA-N
XLogP4.78
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid (CID 54592177) is 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid is O=C(CNC(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)c2)cc1)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is FGRPDKIEOFQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O7/c37-27(20-43-34(42)30-28-10-3-1-6-23(28)16-24-7-2-4-11-29(24)30)19-36-31(38)22-14-12-21(13-15-22)18-35-32(39)25-8-5-9-26(17-25)33(40)41/h1-17H,18-20H2,(H,35,39)(H,36,38)(H,40,41).
What are the key properties of 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid?
3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 574.59 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(anthracene-9-carbonyloxy)-2-oxopropyl]carbamoyl]phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 54592177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).