methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate

C22H18N2O5 — CID 3353390

IUPACmethyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5/c1-29-22(28)16-4-2-14(3-5-16)20(26)23-17-8-6-15(7-9-17)21(27)24-18-10-12-19(25)13-11-18/h2-13,25H,1H3,(H,23,26)(H,24,27)
InChIKeyXNOGDAVTOVRHMT-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.68
Rot. Bonds5

About methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate

methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate (PubChem CID 3353390) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
PubChem CID3353390
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C22H18N2O5/c1-29-22(28)16-4-2-14(3-5-16)20(26)23-17-8-6-15(7-9-17)21(27)24-18-10-12-19(25)13-11-18/h2-13,25H,1H3,(H,23,26)(H,24,27)
InChIKeyXNOGDAVTOVRHMT-UHFFFAOYSA-N
XLogP3.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate (CID 3353390) is methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate?
The InChIKey is XNOGDAVTOVRHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-29-22(28)16-4-2-14(3-5-16)20(26)23-17-8-6-15(7-9-17)21(27)24-18-10-12-19(25)13-11-18/h2-13,25H,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate?
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate has a molecular weight of 390.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 3353390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).