1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea

C20H24Cl2N4O4 — CID 4520797

IUPAC1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)Nc1ccc(O)cc1Cl)Nc1ccc(O)cc1Cl
InChIInChI=1S/C20H24Cl2N4O4/c21-15-11-13(27)5-7-17(15)25-19(29)23-9-3-1-2-4-10-24-20(30)26-18-8-6-14(28)12-16(18)22/h5-8,11-12,27-28H,1-4,9-10H2,(H2,23,25,29)(H2,24,26,30)
InChIKeyVTBSYRZWRQUFPC-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.91
Rot. Bonds9

About 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea

1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea (PubChem CID 4520797) has the molecular formula C20H24Cl2N4O4 and a molecular weight of 455.34 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea
PubChem CID4520797
Molecular FormulaC20H24Cl2N4O4
Molecular Weight455.34 g/mol
Exact Mass454.12
IUPAC Name1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea
SMILESO=C(NCCCCCCNC(=O)Nc1ccc(O)cc1Cl)Nc1ccc(O)cc1Cl
InChIInChI=1S/C20H24Cl2N4O4/c21-15-11-13(27)5-7-17(15)25-19(29)23-9-3-1-2-4-10-24-20(30)26-18-8-6-14(28)12-16(18)22/h5-8,11-12,27-28H,1-4,9-10H2,(H2,23,25,29)(H2,24,26,30)
InChIKeyVTBSYRZWRQUFPC-UHFFFAOYSA-N
XLogP4.91
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.34
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
1-(2,4-dihydroxyphenyl)-3-pentylurea
CID 10060116
N-(2-chloro-4-hydroxyphenyl)acetamide
CID 14590937
methyl 6-[(2-chloro-4-iodophenyl)carbamoylamino]hexanoate
CID 78890631
1-(2-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788337
N-(2-chloro-4-hydroxyphenyl)nonanamide
CID 65427497
1-(3-hydroxyphenyl)-3-[6-[(3-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 71353515
1-(2-chloro-4-hydroxyphenyl)-3-(cyclopropylamino)urea
CID 141495757
1-(2-chloro-4-hydroxyphenyl)-3-(4-methylphenyl)urea
CID 64787940
1-(2-chloro-4-hydroxyphenyl)-3-(2,4-difluorophenyl)urea
CID 64789111
1-(2,4-dichlorophenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110019202

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea?
The IUPAC name of 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea (CID 4520797) is 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea?
The canonical SMILES for 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea is O=C(NCCCCCCNC(=O)Nc1ccc(O)cc1Cl)Nc1ccc(O)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea?
The InChIKey is VTBSYRZWRQUFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O4/c21-15-11-13(27)5-7-17(15)25-19(29)23-9-3-1-2-4-10-24-20(30)26-18-8-6-14(28)12-16(18)22/h5-8,11-12,27-28H,1-4,9-10H2,(H2,23,25,29)(H2,24,26,30).
What are the key properties of 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea?
1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea has a molecular weight of 455.34 g/mol, XLogP of 4.91, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea is sourced from PubChem (CID 4520797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).