2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate

C34H29N3O8 — CID 143011553

About 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate

2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate (PubChem CID 143011553) has the molecular formula C34H29N3O8 and a molecular weight of 607.62 g/mol. Its IUPAC name is 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate
• PubChem CID: 143011553
• Molecular Formula: C34H29N3O8
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.20
• IUPAC Name: 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate
• SMILES: C=C(C)c1cccc(C(C)NC(=O)OCCc2ccc(Nc3ccc(O)c4c3C(=O)c3c([N+](=O)[O-])ccc(O)c3C4=O)cc2)c1
• InChI: InChI=1S/C34H29N3O8/c1-18(2)21-5-4-6-22(17-21)19(3)35-34(42)45-16-15-20-7-9-23(10-8-20)36-24-11-13-26(38)30-28(24)32(40)29-25(37(43)44)12-14-27(39)31(29)33(30)41/h4-14,17,19,36,38-39H,1,15-16H2,2-3H3,(H,35,42)
• InChIKey: RKCUMIFNZVJXHS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 168.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate?

The IUPAC name of 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate (CID 143011553) is 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate.

What is the SMILES notation for 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate?

The canonical SMILES for 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate is C=C(C)c1cccc(C(C)NC(=O)OCCc2ccc(Nc3ccc(O)c4c3C(=O)c3c([N+](=O)[O-])ccc(O)c3C4=O)cc2)c1.

What is the InChIKey of 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate?

The InChIKey is RKCUMIFNZVJXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O8/c1-18(2)21-5-4-6-22(17-21)19(3)35-34(42)45-16-15-20-7-9-23(10-8-20)36-24-11-13-26(38)30-28(24)32(40)29-25(37(43)44)12-14-27(39)31(29)33(30)41/h4-14,17,19,36,38-39H,1,15-16H2,2-3H3,(H,35,42).

What are the key properties of 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate?

2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate has a molecular weight of 607.62 g/mol, XLogP of 6.59, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 143011553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).