(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate

C29H26Cl2N2O7 — CID 101112657

About (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate

(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate (PubChem CID 101112657) has the molecular formula C29H26Cl2N2O7 and a molecular weight of 585.44 g/mol. Its IUPAC name is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate.

Molecular Properties

• Compound Name: (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
• PubChem CID: 101112657
• Molecular Formula: C29H26Cl2N2O7
• Molecular Weight: 585.44 g/mol
• Exact Mass: 584.11
• IUPAC Name: (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
• SMILES: O=CN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C29H26Cl2N2O7/c30-9-11-33(12-10-31)19-7-5-17(6-8-19)13-22(32-16-34)29(39)40-15-18-14-23(35)24-25(26(18)36)28(38)21-4-2-1-3-20(21)27(24)37/h1-8,14,16,22,35-36H,9-13,15H2,(H,32,34)/t22-/m0/s1
• InChIKey: UAJUCRSQRPQOPI-QFIPXVFZSA-N
• XLogP: 3.56
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate?

The IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate (CID 101112657) is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate.

What is the SMILES notation for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate?

The canonical SMILES for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate is O=CN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.

What is the InChIKey of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate?

The InChIKey is UAJUCRSQRPQOPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26Cl2N2O7/c30-9-11-33(12-10-31)19-7-5-17(6-8-19)13-22(32-16-34)29(39)40-15-18-14-23(35)24-25(26(18)36)28(38)21-4-2-1-3-20(21)27(24)37/h1-8,14,16,22,35-36H,9-13,15H2,(H,32,34)/t22-/m0/s1.

What are the key properties of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate?

(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate has a molecular weight of 585.44 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate is sourced from PubChem (CID 101112657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).