1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea

C17H16Cl4N4O4 — CID 58828937

IUPAC1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea
SMILESCc1c(Cl)cc(NC(=O)NCNC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c(O)c1Cl
InChIInChI=1S/C17H16Cl4N4O4/c1-6-8(18)3-10(14(26)12(6)20)24-16(28)22-5-23-17(29)25-11-4-9(19)7(2)13(21)15(11)27/h3-4,26-27H,5H2,1-2H3,(H2,22,24,28)(H2,23,25,29)
InChIKeyCDRWXWREEWBOCH-UHFFFAOYSA-N
MW482.15 g/mol
LogP5.23
Rot. Bonds4

About 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea

1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea (PubChem CID 58828937) has the molecular formula C17H16Cl4N4O4 and a molecular weight of 482.15 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea
PubChem CID58828937
Molecular FormulaC17H16Cl4N4O4
Molecular Weight482.15 g/mol
Exact Mass479.99
IUPAC Name1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea
SMILESCc1c(Cl)cc(NC(=O)NCNC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c(O)c1Cl
InChIInChI=1S/C17H16Cl4N4O4/c1-6-8(18)3-10(14(26)12(6)20)24-16(28)22-5-23-17(29)25-11-4-9(19)7(2)13(21)15(11)27/h3-4,26-27H,5H2,1-2H3,(H2,22,24,28)(H2,23,25,29)
InChIKeyCDRWXWREEWBOCH-UHFFFAOYSA-N
XLogP5.23
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.15
LogP ≤ 55.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichloro-2-hydroxy-4-methylphenyl)propanamide
CID 59817322
ethyl N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 102371943
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)butanamide
CID 19093274
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-methylprop-2-enamide
CID 4110221
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-N'-(3,5-dichloro-2-hydroxyphenyl)oxamide
CID 11293160
(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 169359962
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 23566060
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-ethyl-4-methylphenoxy)butanamide
CID 18716695
1-(4-chlorophenyl)-3-(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 87654577
(2-pentadecylphenyl) N-(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamate
CID 101298599
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-undecylphenoxy)acetamide
CID 101298619
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-octadecoxybenzamide
CID 5236290

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea?
The IUPAC name of 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea (CID 58828937) is 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea.
What is the SMILES notation for 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea?
The canonical SMILES for 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea is Cc1c(Cl)cc(NC(=O)NCNC(=O)Nc2cc(Cl)c(C)c(Cl)c2O)c(O)c1Cl.
What is the InChIKey of 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea?
The InChIKey is CDRWXWREEWBOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl4N4O4/c1-6-8(18)3-10(14(26)12(6)20)24-16(28)22-5-23-17(29)25-11-4-9(19)7(2)13(21)15(11)27/h3-4,26-27H,5H2,1-2H3,(H2,22,24,28)(H2,23,25,29).
What are the key properties of 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea?
1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea has a molecular weight of 482.15 g/mol, XLogP of 5.23, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-hydroxy-4-methylphenyl)-3-[[(3,5-dichloro-2-hydroxy-4-methylphenyl)carbamoylamino]methyl]urea is sourced from PubChem (CID 58828937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).