1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea

C21H14ClN3O3 — CID 58616063

IUPAC1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccccc1-c1nc2ccccc2c(=O)o1
InChIInChI=1S/C21H14ClN3O3/c22-13-6-5-7-14(12-13)23-21(27)25-17-10-3-1-8-15(17)19-24-18-11-4-2-9-16(18)20(26)28-19/h1-12H,(H2,23,25,27)
InChIKeyPOBZJPPPZAZUFK-UHFFFAOYSA-N
MW391.81 g/mol
LogP5.15
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea

1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea (PubChem CID 58616063) has the molecular formula C21H14ClN3O3 and a molecular weight of 391.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
PubChem CID58616063
Molecular FormulaC21H14ClN3O3
Molecular Weight391.81 g/mol
Exact Mass391.07
IUPAC Name1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccccc1-c1nc2ccccc2c(=O)o1
InChIInChI=1S/C21H14ClN3O3/c22-13-6-5-7-14(12-13)23-21(27)25-17-10-3-1-8-15(17)19-24-18-11-4-2-9-16(18)20(26)28-19/h1-12H,(H2,23,25,27)
InChIKeyPOBZJPPPZAZUFK-UHFFFAOYSA-N
XLogP5.15
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.81
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616068
1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616073
2,2,2-trifluoro-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 825300
molecular hydrogen;N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-phenylbenzamide
CID 143844150
9,10-dioxo-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]anthracene-2-carboxamide
CID 143844115
N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]pyrazine-2-carboxamide
CID 143844190
2,4-dichloro-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 17296891
1-(3-chlorophenyl)-3-(2-imidazo[1,2-a]pyridin-2-ylphenyl)urea
CID 121149709
2-methoxy-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 143844116
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 4169533
[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 143844163
1-(3-chlorophenyl)-3-dibenzofuran-3-ylurea
CID 3523584

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea (CID 58616063) is 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea is O=C(Nc1cccc(Cl)c1)Nc1ccccc1-c1nc2ccccc2c(=O)o1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
The InChIKey is POBZJPPPZAZUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3/c22-13-6-5-7-14(12-13)23-21(27)25-17-10-3-1-8-15(17)19-24-18-11-4-2-9-16(18)20(26)28-19/h1-12H,(H2,23,25,27).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea?
1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea has a molecular weight of 391.81 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea is sourced from PubChem (CID 58616063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).