1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea

C22H21ClN4O6 — CID 54414474

IUPAC1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(Oc2cc(Cl)cc(Oc3ccc(CN(O)C(N)=O)cc3)c2)cc1
InChIInChI=1S/C22H21ClN4O6/c23-16-9-19(32-17-5-1-14(2-6-17)12-26(30)21(24)28)11-20(10-16)33-18-7-3-15(4-8-18)13-27(31)22(25)29/h1-11,30-31H,12-13H2,(H2,24,28)(H2,25,29)
InChIKeyVWKUFQJTQWXHCI-UHFFFAOYSA-N
MW472.89 g/mol
LogP4.46
Rot. Bonds8

About 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea

1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea (PubChem CID 54414474) has the molecular formula C22H21ClN4O6 and a molecular weight of 472.89 g/mol. Its IUPAC name is 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea
PubChem CID54414474
Molecular FormulaC22H21ClN4O6
Molecular Weight472.89 g/mol
Exact Mass472.11
IUPAC Name1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(Oc2cc(Cl)cc(Oc3ccc(CN(O)C(N)=O)cc3)c2)cc1
InChIInChI=1S/C22H21ClN4O6/c23-16-9-19(32-17-5-1-14(2-6-17)12-26(30)21(24)28)11-20(10-16)33-18-7-3-15(4-8-18)13-27(31)22(25)29/h1-11,30-31H,12-13H2,(H2,24,28)(H2,25,29)
InChIKeyVWKUFQJTQWXHCI-UHFFFAOYSA-N
XLogP4.46
TPSA151.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-1-hydroxyurea
CID 134087459
1-hydroxy-1-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 19780510
1-[(4-bromophenyl)methyl]-1-hydroxyurea
CID 19780436
4-[3-(4-aminophenoxy)-5-chlorophenoxy]aniline
CID 141268738
2-amino-5-(3,5-dichlorophenoxy)benzamide
CID 55148858
1,3-dichloro-5-[4-(2-methylpropyl)phenoxy]benzene
CID 22087476
2-[hydroxy-[(4-phenoxyphenyl)methyl]amino]-2-iminoacetic acid
CID 58593221
4-(3,5-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 43621964
N-carbamoyl-N-[(4-chlorophenyl)methyl]-2-hydroxyacetamide
CID 174544580
3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride
CID 102596241
1-[[1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methyl]-1-hydroxyurea
CID 19787321
N-[(2R)-1-[carbamoyl(hydroxy)amino]propan-2-yl]-5-(4-chlorophenoxy)furan-2-carboxamide
CID 22860862

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea (CID 54414474) is 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1ccc(Oc2cc(Cl)cc(Oc3ccc(CN(O)C(N)=O)cc3)c2)cc1.
What is the InChIKey of 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea?
The InChIKey is VWKUFQJTQWXHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6/c23-16-9-19(32-17-5-1-14(2-6-17)12-26(30)21(24)28)11-20(10-16)33-18-7-3-15(4-8-18)13-27(31)22(25)29/h1-11,30-31H,12-13H2,(H2,24,28)(H2,25,29).
What are the key properties of 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea?
1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea has a molecular weight of 472.89 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 54414474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).