methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate

C26H22N2O6 — CID 3071102

IUPACmethyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C26H22N2O6/c1-33-25(31)18-12-6-8-14-21(18)27-23(29)20(16-17-10-4-3-5-11-17)24(30)28-22-15-9-7-13-19(22)26(32)34-2/h3-16H,1-2H3,(H,27,29)(H,28,30)
InChIKeyOJETUJZMPJDQAZ-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.92
Rot. Bonds7

About methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate

methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 3071102) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID3071102
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Namemethyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C26H22N2O6/c1-33-25(31)18-12-6-8-14-21(18)27-23(29)20(16-17-10-4-3-5-11-17)24(30)28-22-15-9-7-13-19(22)26(32)34-2/h3-16H,1-2H3,(H,27,29)(H,28,30)
InChIKeyOJETUJZMPJDQAZ-UHFFFAOYSA-N
XLogP3.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl N-methylanthranilate
CID 6826
N-acetylanthranilic acid
CID 6971
Methyl n-acetylanthranilate
CID 17623
Ethyl N-methylanthranilate
CID 101365
Methyl n-formylanthranilate
CID 162458
N-Benzoylanthranilate
CID 5091716
Ethyl N-ethylanthranilate
CID 61980
Isobutyl N-methylanthranilate
CID 522171
Ufenamate
CID 5632
2-(Benzoylamino)benzoic acid
CID 68482
N-(p-Amylcinnamoyl)anthranilic acid
CID 5353376
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate (CID 3071102) is methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is OJETUJZMPJDQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-33-25(31)18-12-6-8-14-21(18)27-23(29)20(16-17-10-4-3-5-11-17)24(30)28-22-15-9-7-13-19(22)26(32)34-2/h3-16H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate?
methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 458.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 3071102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).