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

C30H29Cl2NO6 — CID 10907920

IUPAC1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESCC(OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H29Cl2NO6/c1-18(39-25(35)8-4-5-19-9-11-20(12-10-19)33(15-13-31)16-14-32)23-17-24(34)26-27(30(23)38)29(37)22-7-3-2-6-21(22)28(26)36/h2-3,6-7,9-12,17-18,34,38H,4-5,8,13-16H2,1H3
InChIKeyCJZXRHWGNQRCGO-UHFFFAOYSA-N
MW570.47 g/mol
LogP5.78
Rot. Bonds11

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

1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 10907920) has the molecular formula C30H29Cl2NO6 and a molecular weight of 570.47 g/mol. Its IUPAC name is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID10907920
Molecular FormulaC30H29Cl2NO6
Molecular Weight570.47 g/mol
Exact Mass569.14
IUPAC Name1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESCC(OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H29Cl2NO6/c1-18(39-25(35)8-4-5-19-9-11-20(12-10-19)33(15-13-31)16-14-32)23-17-24(34)26-27(30(23)38)29(37)22-7-3-2-6-21(22)28(26)36/h2-3,6-7,9-12,17-18,34,38H,4-5,8,13-16H2,1H3
InChIKeyCJZXRHWGNQRCGO-UHFFFAOYSA-N
XLogP5.78
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 55.78
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-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
(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10257123
Dimethyl-(3-phenoxypropyl)-phenylammonium 3-hydroxy-2-naphthalenecarboxylic acid
CID 6713987

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 10907920) is 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is CC(OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is CJZXRHWGNQRCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2NO6/c1-18(39-25(35)8-4-5-19-9-11-20(12-10-19)33(15-13-31)16-14-32)23-17-24(34)26-27(30(23)38)29(37)22-7-3-2-6-21(22)28(26)36/h2-3,6-7,9-12,17-18,34,38H,4-5,8,13-16H2,1H3.
What are the key properties of 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 570.47 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 10907920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).