(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

C23H23Cl2NO4 — CID 102089826

IUPAC(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C23H23Cl2NO4/c24-12-14-26(15-13-25)19-8-4-17(5-9-19)2-1-3-22(27)29-20-10-6-18-7-11-23(28)30-21(18)16-20/h4-11,16H,1-3,12-15H2
InChIKeyMWBZPPRJWLTIBK-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.01
Rot. Bonds10

About (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 102089826) has the molecular formula C23H23Cl2NO4 and a molecular weight of 448.35 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID102089826
Molecular FormulaC23H23Cl2NO4
Molecular Weight448.35 g/mol
Exact Mass447.10
IUPAC Name(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESO=C(CCCc1ccc(N(CCCl)CCCl)cc1)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C23H23Cl2NO4/c24-12-14-26(15-13-25)19-8-4-17(5-9-19)2-1-3-22(27)29-20-10-6-18-7-11-23(28)30-21(18)16-20/h4-11,16H,1-3,12-15H2
InChIKeyMWBZPPRJWLTIBK-UHFFFAOYSA-N
XLogP5.01
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
[(4aS,4bR,10bS,12aS)-12a-methyl-2-oxo-1,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-8-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 10415645
(2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 16574806
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8921423
(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168849134
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 102089826) is (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is O=C(CCCc1ccc(N(CCCl)CCCl)cc1)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is MWBZPPRJWLTIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO4/c24-12-14-26(15-13-25)19-8-4-17(5-9-19)2-1-3-22(27)29-20-10-6-18-7-11-23(28)30-21(18)16-20/h4-11,16H,1-3,12-15H2.
What are the key properties of (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 448.35 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 102089826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).