2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride

C22H26Cl3NO5 — CID 18671965

IUPAC2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CC(=O)OCCN(CCCl)CCCl.Cl
InChIInChI=1S/C22H25Cl2NO5.ClH/c1-13-10-20(27)30-21-14(2)22-18(11-16(13)21)17(15(3)29-22)12-19(26)28-9-8-25(6-4-23)7-5-24;/h10-11H,4-9,12H2,1-3H3;1H
InChIKeyNVAIIBXRDBKHQV-UHFFFAOYSA-N
MW490.81 g/mol
LogP4.75
Rot. Bonds9

About 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride

2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride (PubChem CID 18671965) has the molecular formula C22H26Cl3NO5 and a molecular weight of 490.81 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
PubChem CID18671965
Molecular FormulaC22H26Cl3NO5
Molecular Weight490.81 g/mol
Exact Mass489.09
IUPAC Name2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CC(=O)OCCN(CCCl)CCCl.Cl
InChIInChI=1S/C22H25Cl2NO5.ClH/c1-13-10-20(27)30-21-14(2)22-18(11-16(13)21)17(15(3)29-22)12-19(26)28-9-8-25(6-4-23)7-5-24;/h10-11H,4-9,12H2,1-3H3;1H
InChIKeyNVAIIBXRDBKHQV-UHFFFAOYSA-N
XLogP4.75
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.81
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride?
The IUPAC name of 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride (CID 18671965) is 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride is Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CC(=O)OCCN(CCCl)CCCl.Cl.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride?
The InChIKey is NVAIIBXRDBKHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO5.ClH/c1-13-10-20(27)30-21-14(2)22-18(11-16(13)21)17(15(3)29-22)12-19(26)28-9-8-25(6-4-23)7-5-24;/h10-11H,4-9,12H2,1-3H3;1H.
What are the key properties of 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride?
2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride has a molecular weight of 490.81 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]ethyl 2-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)acetate;hydrochloride is sourced from PubChem (CID 18671965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).