4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide

C25H21N3O5 — CID 46179568

IUPAC4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2ccn(-c3ccc(O)c([N+](=O)[O-])c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H21N3O5/c1-15-13-17(25(26)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-27(24)18-6-10-23(29)22(14-18)28(31)32/h3-14,29H,1-2H3,(H2,26,30)
InChIKeyUSRJTKDRTOTPRU-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.84
Rot. Bonds6

About 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide

4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide (PubChem CID 46179568) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
PubChem CID46179568
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2ccn(-c3ccc(O)c([N+](=O)[O-])c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H21N3O5/c1-15-13-17(25(26)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-27(24)18-6-10-23(29)22(14-18)28(31)32/h3-14,29H,1-2H3,(H2,26,30)
InChIKeyUSRJTKDRTOTPRU-UHFFFAOYSA-N
XLogP4.84
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The IUPAC name of 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide (CID 46179568) is 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The canonical SMILES for 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide is COc1ccc(-c2ccn(-c3ccc(O)c([N+](=O)[O-])c3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The InChIKey is USRJTKDRTOTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15-13-17(25(26)30)5-9-20(15)24-21(16-3-7-19(33-2)8-4-16)11-12-27(24)18-6-10-23(29)22(14-18)28(31)32/h3-14,29H,1-2H3,(H2,26,30).
What are the key properties of 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide has a molecular weight of 443.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 46179568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).