[4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate

C24H18N2O5 — CID 17359655

IUPAC[4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)cc1
InChIInChI=1S/C24H18N2O5/c1-2-21(27)30-18-12-10-15(11-13-18)22(28)25-17-7-5-6-16(14-17)23-26-20-9-4-3-8-19(20)24(29)31-23/h3-14H,2H2,1H3,(H,25,28)
InChIKeyHLIUZZAMBGNBDS-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.42
Rot. Bonds5

About [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate

[4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate (PubChem CID 17359655) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate
PubChem CID17359655
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name[4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)cc1
InChIInChI=1S/C24H18N2O5/c1-2-21(27)30-18-12-10-15(11-13-18)22(28)25-17-7-5-6-16(14-17)23-26-20-9-4-3-8-19(20)24(29)31-23/h3-14H,2H2,1H3,(H,25,28)
InChIKeyHLIUZZAMBGNBDS-UHFFFAOYSA-N
XLogP4.42
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-propoxybenzamide
CID 17359643
3-methoxy-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 17359640
2-methoxy-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 2996600
N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 6496846
2-(2,6-dimethylphenoxy)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 1331226
[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
CID 2228792
[4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 1105612
2,4-dichloro-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 17296891
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 1047424
2-(4-bromophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 17359646
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-ethylsulfanylbenzamide
CID 7579240

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate?
The IUPAC name of [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate (CID 17359655) is [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4c(=O)o3)c2)cc1.
What is the InChIKey of [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate?
The InChIKey is HLIUZZAMBGNBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-2-21(27)30-18-12-10-15(11-13-18)22(28)25-17-7-5-6-16(14-17)23-26-20-9-4-3-8-19(20)24(29)31-23/h3-14H,2H2,1H3,(H,25,28).
What are the key properties of [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate?
[4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate has a molecular weight of 414.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]phenyl] propanoate is sourced from PubChem (CID 17359655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).