methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate

C17H16N2O5 — CID 59421998

IUPACmethyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)Cc2cccc(O)c2)cc1
InChIInChI=1S/C17H16N2O5/c1-24-17(23)13-7-5-12(6-8-13)16(22)19-18-15(21)10-11-3-2-4-14(20)9-11/h2-9,20H,10H2,1H3,(H,18,21)(H,19,22)
InChIKeyICKKOEVMJGMCMW-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.18
Rot. Bonds4

About methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate

methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate (PubChem CID 59421998) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate
PubChem CID59421998
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)Cc2cccc(O)c2)cc1
InChIInChI=1S/C17H16N2O5/c1-24-17(23)13-7-5-12(6-8-13)16(22)19-18-15(21)10-11-3-2-4-14(20)9-11/h2-9,20H,10H2,1H3,(H,18,21)(H,19,22)
InChIKeyICKKOEVMJGMCMW-UHFFFAOYSA-N
XLogP1.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N'-[2-(3-hydroxyphenyl)acetyl]benzohydrazide
CID 59422014
N-hydroxy-4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzeneamine oxide
CID 89245814
3-(2-hydroxyethyl)phenol;methyl 4-hydroxybenzoate
CID 70293385
N'-[2-(3-hydroxyphenyl)acetyl]-3-iodobenzohydrazide
CID 149266850
4-bromo-N'-[2-(3-methoxyphenyl)acetyl]benzohydrazide
CID 26912197
N'-[2-(3-hydroxyphenyl)acetyl]-3,5-dinitrobenzohydrazide
CID 59421966
2-chloro-N'-[2-(3-hydroxyphenyl)acetyl]-4,5-dimethoxybenzohydrazide
CID 59421984
2-chloro-4-hydroxy-N'-[2-(3-hydroxyphenyl)acetyl]-6-methoxybenzohydrazide
CID 59421967
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
2-fluoro-N'-[2-(3-hydroxyphenyl)acetyl]benzohydrazide
CID 59422019
methyl 4-hydroxybenzoate;3-methylphenol
CID 174792609
methyl 4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzoate
CID 27693462

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate (CID 59421998) is methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)Cc2cccc(O)c2)cc1.
What is the InChIKey of methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate?
The InChIKey is ICKKOEVMJGMCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-24-17(23)13-7-5-12(6-8-13)16(22)19-18-15(21)10-11-3-2-4-14(20)9-11/h2-9,20H,10H2,1H3,(H,18,21)(H,19,22).
What are the key properties of methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate?
methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate has a molecular weight of 328.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(3-hydroxyphenyl)acetyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 59421998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).