methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate

C20H18N2O3 — CID 4919619

IUPACmethyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-8-6-16(7-9-17)19(23)21-14-15-4-10-18(11-5-15)22-12-2-3-13-22/h2-13H,14H2,1H3,(H,21,23)
InChIKeySERZPSCPBKWRNL-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.19
Rot. Bonds5

About methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate

methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate (PubChem CID 4919619) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
PubChem CID4919619
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc(-n3cccc3)cc2)cc1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)17-8-6-16(7-9-17)19(23)21-14-15-4-10-18(11-5-15)22-12-2-3-13-22/h2-13H,14H2,1H3,(H,21,23)
InChIKeySERZPSCPBKWRNL-UHFFFAOYSA-N
XLogP3.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(methoxymethyl)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 46448239
N-[(4-cyanophenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 134035332
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 110793434
4-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
CID 55493467
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 55801473
N-[[2-(methoxymethyl)phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 32603825
methyl 4-[[4-(furan-3-yl)phenyl]methylcarbamoyl]benzoate
CID 119103319
4-pyrrol-1-yl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108933756
3-fluoro-N-[(4-pyrrol-1-ylphenyl)methyl]benzamide
CID 4919610
N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate (CID 4919619) is methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2ccc(-n3cccc3)cc2)cc1.
What is the InChIKey of methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate?
The InChIKey is SERZPSCPBKWRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20(24)17-8-6-16(7-9-17)19(23)21-14-15-4-10-18(11-5-15)22-12-2-3-13-22/h2-13H,14H2,1H3,(H,21,23).
What are the key properties of methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate?
methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-pyrrol-1-ylphenyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 4919619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).