1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea

C16H15ClN2O5 — CID 69009211

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
SMILESCC(O)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)cc(Cl)c1O
InChIInChI=1S/C16H15ClN2O5/c1-8(20)11-4-10(5-12(17)15(11)21)19-16(22)18-9-2-3-13-14(6-9)24-7-23-13/h2-6,8,20-21H,7H2,1H3,(H2,18,19,22)
InChIKeyOPSBTPBILUYSCP-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.47
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea (PubChem CID 69009211) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
PubChem CID69009211
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea
SMILESCC(O)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)cc(Cl)c1O
InChIInChI=1S/C16H15ClN2O5/c1-8(20)11-4-10(5-12(17)15(11)21)19-16(22)18-9-2-3-13-14(6-9)24-7-23-13/h2-6,8,20-21H,7H2,1H3,(H2,18,19,22)
InChIKeyOPSBTPBILUYSCP-UHFFFAOYSA-N
XLogP3.47
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea (CID 69009211) is 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea is CC(O)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)cc(Cl)c1O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
The InChIKey is OPSBTPBILUYSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c1-8(20)11-4-10(5-12(17)15(11)21)19-16(22)18-9-2-3-13-14(6-9)24-7-23-13/h2-6,8,20-21H,7H2,1H3,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea has a molecular weight of 350.76 g/mol, XLogP of 3.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]urea is sourced from PubChem (CID 69009211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).