[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone

C25H24N2O3 — CID 146772852

IUPAC[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc([N+](=O)[O-])c(CCc3ccccc3)c2)c1)N1CCCC1
InChIInChI=1S/C25H24N2O3/c28-25(26-15-4-5-16-26)23-10-6-9-20(18-23)21-13-14-24(27(29)30)22(17-21)12-11-19-7-2-1-3-8-19/h1-3,6-10,13-14,17-18H,4-5,11-12,15-16H2
InChIKeyRSBHXGUREGMTNQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.28
Rot. Bonds6

About [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone

[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 146772852) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID146772852
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(-c2ccc([N+](=O)[O-])c(CCc3ccccc3)c2)c1)N1CCCC1
InChIInChI=1S/C25H24N2O3/c28-25(26-15-4-5-16-26)23-10-6-9-20(18-23)21-13-14-24(27(29)30)22(17-21)12-11-19-7-2-1-3-8-19/h1-3,6-10,13-14,17-18H,4-5,11-12,15-16H2
InChIKeyRSBHXGUREGMTNQ-UHFFFAOYSA-N
XLogP5.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone
CID 158529754
2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetic acid
CID 74892517
[3-[(2-nitrophenoxy)methyl]phenyl]-piperidin-1-ylmethanone
CID 47061595
methyl 2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetate
CID 75488391
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
2-(2-nitrophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 18153736
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 53218719
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864

Frequently Asked Questions

What is the IUPAC name of [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone (CID 146772852) is [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(-c2ccc([N+](=O)[O-])c(CCc3ccccc3)c2)c1)N1CCCC1.
What is the InChIKey of [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is RSBHXGUREGMTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-25(26-15-4-5-16-26)23-10-6-9-20(18-23)21-13-14-24(27(29)30)22(17-21)12-11-19-7-2-1-3-8-19/h1-3,6-10,13-14,17-18H,4-5,11-12,15-16H2.
What are the key properties of [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 400.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 146772852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).