1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea

C22H21N2O5P — CID 46931382

IUPAC1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C3CCOP(=O)(O)O3)cc2)cc1
InChIInChI=1S/C22H21N2O5P/c25-22(23-19-4-2-1-3-5-19)24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)21-14-15-28-30(26,27)29-21/h1-13,21H,14-15H2,(H,26,27)(H2,23,24,25)
InChIKeyZWJAGDQXHVCRJX-UHFFFAOYSA-N
MW424.39 g/mol
LogP5.58
Rot. Bonds4

About 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea

1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea (PubChem CID 46931382) has the molecular formula C22H21N2O5P and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea
PubChem CID46931382
Molecular FormulaC22H21N2O5P
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C3CCOP(=O)(O)O3)cc2)cc1
InChIInChI=1S/C22H21N2O5P/c25-22(23-19-4-2-1-3-5-19)24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)21-14-15-28-30(26,27)29-21/h1-13,21H,14-15H2,(H,26,27)(H2,23,24,25)
InChIKeyZWJAGDQXHVCRJX-UHFFFAOYSA-N
XLogP5.58
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[4-(2-phenylmorpholine-4-carbonyl)phenyl]urea
CID 71898747
1-[4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl]-3-phenylurea
CID 46570389
1-phenyl-3-[4-[(3R)-pyrrolidin-3-yl]phenyl]urea
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N-(4-cyclopropylphenyl)-4-phenylbenzamide
CID 123874228
N-phenyl-4-(2-phenylmorpholine-4-carbonyl)piperidine-1-carboxamide
CID 128925946
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CID 42427521
4-[5-[4-(phenylcarbamoylamino)phenyl]-1,3-oxazol-2-yl]cyclohexane-1-carboxylic acid
CID 66610211
1-[4-[3-(hydroxymethyl)-5-oxomorpholin-2-yl]phenyl]-3-phenylurea
CID 78150293
N-[3-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide
CID 51337572
1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-phenylurea
CID 110288066
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
N-(oxan-4-yl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 113094206

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea (CID 46931382) is 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C3CCOP(=O)(O)O3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea?
The InChIKey is ZWJAGDQXHVCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O5P/c25-22(23-19-4-2-1-3-5-19)24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)21-14-15-28-30(26,27)29-21/h1-13,21H,14-15H2,(H,26,27)(H2,23,24,25).
What are the key properties of 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea?
1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea has a molecular weight of 424.39 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl)phenyl]phenyl]-3-phenylurea is sourced from PubChem (CID 46931382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).