[4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C23H24N4O4 — CID 44568409

IUPAC[4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H24N4O4/c1-24-16-20(14-22(24)23(29)25-12-2-3-13-25)26(15-17-4-10-21(28)11-5-17)18-6-8-19(9-7-18)27(30)31/h4-11,14,16,28H,2-3,12-13,15H2,1H3
InChIKeyJCCDHDXGTMQIQD-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.21
Rot. Bonds6

About [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568409) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568409
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name[4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C23H24N4O4/c1-24-16-20(14-22(24)23(29)25-12-2-3-13-25)26(15-17-4-10-21(28)11-5-17)18-6-8-19(9-7-18)27(30)31/h4-11,14,16,28H,2-3,12-13,15H2,1H3
InChIKeyJCCDHDXGTMQIQD-UHFFFAOYSA-N
XLogP4.21
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
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-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568409) is [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cn1cc(N(Cc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1.
What is the InChIKey of [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JCCDHDXGTMQIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-24-16-20(14-22(24)23(29)25-12-2-3-13-25)26(15-17-4-10-21(28)11-5-17)18-6-8-19(9-7-18)27(30)31/h4-11,14,16,28H,2-3,12-13,15H2,1H3.
What are the key properties of [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 420.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[(4-hydroxyphenyl)methyl]-4-nitroanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).