1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea

C18H17Cl2N3O2 — CID 18575227

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea
SMILESCOc1ccc(N(C(=O)Nc2cccc(Cl)c2)C2=NCCC2)cc1Cl
InChIInChI=1S/C18H17Cl2N3O2/c1-25-16-8-7-14(11-15(16)20)23(17-6-3-9-21-17)18(24)22-13-5-2-4-12(19)10-13/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,22,24)
InChIKeyADBUAFILFKUYIN-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.23
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea

1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea (PubChem CID 18575227) has the molecular formula C18H17Cl2N3O2 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea
PubChem CID18575227
Molecular FormulaC18H17Cl2N3O2
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea
SMILESCOc1ccc(N(C(=O)Nc2cccc(Cl)c2)C2=NCCC2)cc1Cl
InChIInChI=1S/C18H17Cl2N3O2/c1-25-16-8-7-14(11-15(16)20)23(17-6-3-9-21-17)18(24)22-13-5-2-4-12(19)10-13/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,22,24)
InChIKeyADBUAFILFKUYIN-UHFFFAOYSA-N
XLogP5.23
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea (CID 18575227) is 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea is COc1ccc(N(C(=O)Nc2cccc(Cl)c2)C2=NCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea?
The InChIKey is ADBUAFILFKUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2/c1-25-16-8-7-14(11-15(16)20)23(17-6-3-9-21-17)18(24)22-13-5-2-4-12(19)10-13/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,22,24).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea?
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea has a molecular weight of 378.26 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)-1-(3,4-dihydro-2H-pyrrol-5-yl)urea is sourced from PubChem (CID 18575227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).