1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea

C23H14Cl2N2O6 — CID 18372844

IUPAC1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N2O6/c24-12-2-4-16(15(25)8-12)27-23(30)26-13-3-6-17-14(9-13)20(28)21(29)22(33-17)11-1-5-18-19(7-11)32-10-31-18/h1-9,29H,10H2,(H2,26,27,30)
InChIKeySUSNZJQCMQOOKF-UHFFFAOYSA-N
MW485.28 g/mol
LogP5.85
Rot. Bonds3

About 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea

1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea (PubChem CID 18372844) has the molecular formula C23H14Cl2N2O6 and a molecular weight of 485.28 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea
PubChem CID18372844
Molecular FormulaC23H14Cl2N2O6
Molecular Weight485.28 g/mol
Exact Mass484.02
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H14Cl2N2O6/c24-12-2-4-16(15(25)8-12)27-23(30)26-13-3-6-17-14(9-13)20(28)21(29)22(33-17)11-1-5-18-19(7-11)32-10-31-18/h1-9,29H,10H2,(H2,26,27,30)
InChIKeySUSNZJQCMQOOKF-UHFFFAOYSA-N
XLogP5.85
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea (CID 18372844) is 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea is O=C(Nc1ccc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2c1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is SUSNZJQCMQOOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O6/c24-12-2-4-16(15(25)8-12)27-23(30)26-13-3-6-17-14(9-13)20(28)21(29)22(33-17)11-1-5-18-19(7-11)32-10-31-18/h1-9,29H,10H2,(H2,26,27,30).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea?
1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 485.28 g/mol, XLogP of 5.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 18372844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).