2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C35H32N2O5 — CID 89029395

About 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 89029395) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
• PubChem CID: 89029395
• Molecular Formula: C35H32N2O5
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
• SMILES: C=C(C)c1ccc(C(C)(C)NC(=O)OCCc2ccc(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)cc2)cc1
• InChI: InChI=1S/C35H32N2O5/c1-21(2)23-11-13-24(14-12-23)35(3,4)37-34(41)42-20-19-22-9-15-25(16-10-22)36-28-17-18-29(38)31-30(28)32(39)26-7-5-6-8-27(26)33(31)40/h5-18,36,38H,1,19-20H2,2-4H3,(H,37,41)
• InChIKey: TYJODWPNVHZRFD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The IUPAC name of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 89029395) is 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

What is the SMILES notation for 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The canonical SMILES for 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1ccc(C(C)(C)NC(=O)OCCc2ccc(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.

What is the InChIKey of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The InChIKey is TYJODWPNVHZRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-21(2)23-11-13-24(14-12-23)35(3,4)37-34(41)42-20-19-22-9-15-25(16-10-22)36-28-17-18-29(38)31-30(28)32(39)26-7-5-6-8-27(26)33(31)40/h5-18,36,38H,1,19-20H2,2-4H3,(H,37,41).

What are the key properties of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 560.65 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 89029395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).