3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea

C19H17Cl2FN2O3 — CID 112831926

IUPAC3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea
SMILESCC(NC(=O)N(Cc1ccco1)Cc1ccco1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2FN2O3/c1-12(15-8-18(22)17(21)9-16(15)20)23-19(25)24(10-13-4-2-6-26-13)11-14-5-3-7-27-14/h2-9,12H,10-11H2,1H3,(H,23,25)
InChIKeyGCNUDUFTCBXMRT-UHFFFAOYSA-N
MW411.26 g/mol
LogP5.79
Rot. Bonds6

About 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea

3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea (PubChem CID 112831926) has the molecular formula C19H17Cl2FN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea
PubChem CID112831926
Molecular FormulaC19H17Cl2FN2O3
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC Name3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea
SMILESCC(NC(=O)N(Cc1ccco1)Cc1ccco1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2FN2O3/c1-12(15-8-18(22)17(21)9-16(15)20)23-19(25)24(10-13-4-2-6-26-13)11-14-5-3-7-27-14/h2-9,12H,10-11H2,1H3,(H,23,25)
InChIKeyGCNUDUFTCBXMRT-UHFFFAOYSA-N
XLogP5.79
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9232204
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 55910328
N-[1-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 112764329
1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea
CID 112831924
1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea
CID 112831917
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
1-(furan-2-ylmethyl)-1-(2-methoxyethyl)-3-[1-(2-methylphenyl)ethyl]urea
CID 86998774
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55472456
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 112764256
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
CID 56513804
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-bis(furan-2-ylmethyl)azanium
CID 8841698

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea?
The IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea (CID 112831926) is 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea.
What is the SMILES notation for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea?
The canonical SMILES for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea is CC(NC(=O)N(Cc1ccco1)Cc1ccco1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea?
The InChIKey is GCNUDUFTCBXMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O3/c1-12(15-8-18(22)17(21)9-16(15)20)23-19(25)24(10-13-4-2-6-26-13)11-14-5-3-7-27-14/h2-9,12H,10-11H2,1H3,(H,23,25).
What are the key properties of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea?
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea has a molecular weight of 411.26 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea is sourced from PubChem (CID 112831926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).