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

C29H27Cl2NO6 — CID 10257123

IUPAC(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H27Cl2NO6/c30-12-14-32(15-13-31)20-10-8-18(9-11-20)4-3-7-24(34)38-17-19-16-23(33)25-26(27(19)35)29(37)22-6-2-1-5-21(22)28(25)36/h1-2,5-6,8-11,16,33,35H,3-4,7,12-15,17H2
InChIKeyWPWFVJOTCDVMMO-UHFFFAOYSA-N
MW556.44 g/mol
LogP5.22
Rot. Bonds11

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

(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 10257123) has the molecular formula C29H27Cl2NO6 and a molecular weight of 556.44 g/mol. Its IUPAC name is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID10257123
Molecular FormulaC29H27Cl2NO6
Molecular Weight556.44 g/mol
Exact Mass555.12
IUPAC Name(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H27Cl2NO6/c30-12-14-32(15-13-31)20-10-8-18(9-11-20)4-3-7-24(34)38-17-19-16-23(33)25-26(27(19)35)29(37)22-6-2-1-5-21(22)28(25)36/h1-2,5-6,8-11,16,33,35H,3-4,7,12-15,17H2
InChIKeyWPWFVJOTCDVMMO-UHFFFAOYSA-N
XLogP5.22
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(4,5-Dihydroxy-9,10-dioxoanthracen-2-yl)methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]acetate
CID 168287603
(4,5-Dihydroxy-9,10-dioxoanthracen-2-yl)methyl 2-(4-phenylpiperazin-1-yl)acetate
CID 168296065
(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 10325988
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 10438534
2-[4-[4-[Bis(2-chloroethyl)amino]phenyl]butanoyloxy]ethyl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
CID 11319001
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)pentyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 44283003
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)hexyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 44283004
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)butyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 44283028
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)propyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 44283052
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)octyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 44283211
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)heptyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoate
CID 44283212
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10907920

Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 10257123) is (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is O=C(CCCc1ccc(N(CCCl)CCCl)cc1)OCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is WPWFVJOTCDVMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2NO6/c30-12-14-32(15-13-31)20-10-8-18(9-11-20)4-3-7-24(34)38-17-19-16-23(33)25-26(27(19)35)29(37)22-6-2-1-5-21(22)28(25)36/h1-2,5-6,8-11,16,33,35H,3-4,7,12-15,17H2.
What are the key properties of (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 556.44 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 10257123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).