N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide

C19H15ClN2O5 — CID 28671455

IUPACN-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN2O5/c1-11-14(3-2-4-17(11)22(25)26)19(24)21-12-5-7-16(20)15(9-12)18-8-6-13(10-23)27-18/h2-9,23H,10H2,1H3,(H,21,24)
InChIKeyWDRFSPGLLYOOLP-UHFFFAOYSA-N
MW386.79 g/mol
LogP4.56
Rot. Bonds5

About N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide

N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 28671455) has the molecular formula C19H15ClN2O5 and a molecular weight of 386.79 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
PubChem CID28671455
Molecular FormulaC19H15ClN2O5
Molecular Weight386.79 g/mol
Exact Mass386.07
IUPAC NameN-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN2O5/c1-11-14(3-2-4-17(11)22(25)26)19(24)21-12-5-7-16(20)15(9-12)18-8-6-13(10-23)27-18/h2-9,23H,10H2,1H3,(H,21,24)
InChIKeyWDRFSPGLLYOOLP-UHFFFAOYSA-N
XLogP4.56
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitrobenzamide
CID 28671192
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 28575292
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 28674406
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
ethyl 2-chloro-4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 92673713
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-propan-2-yloxybenzamide
CID 28672414
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]thiophene-2-carboxamide
CID 28669155
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-methylbutanamide
CID 28666023

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide (CID 28671455) is N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is WDRFSPGLLYOOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O5/c1-11-14(3-2-4-17(11)22(25)26)19(24)21-12-5-7-16(20)15(9-12)18-8-6-13(10-23)27-18/h2-9,23H,10H2,1H3,(H,21,24).
What are the key properties of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide?
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 386.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 28671455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).