formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone

C21H22N2O6 — CID 143515872

IUPACformaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1.C=O
InChIInChI=1S/C20H20N2O5.CH2O/c1-14-8-9-21(12-14)20(23)16-10-18(26-2)19(11-17(16)22(24)25)27-13-15-6-4-3-5-7-15;1-2/h3-7,10-11H,1,8-9,12-13H2,2H3;1H2
InChIKeySSHXNZNSICAMHB-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.40
Rot. Bonds6

About formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone

formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone (PubChem CID 143515872) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone.

Molecular Properties

Compound Nameformaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
PubChem CID143515872
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameformaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1.C=O
InChIInChI=1S/C20H20N2O5.CH2O/c1-14-8-9-21(12-14)20(23)16-10-18(26-2)19(11-17(16)22(24)25)27-13-15-6-4-3-5-7-15;1-2/h3-7,10-11H,1,8-9,12-13H2,2H3;1H2
InChIKeySSHXNZNSICAMHB-UHFFFAOYSA-N
XLogP3.40
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
(2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid
CID 155026021
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 41269062
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683

Frequently Asked Questions

What is the IUPAC name of formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone?
The IUPAC name of formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone (CID 143515872) is formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone.
What is the SMILES notation for formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone?
The canonical SMILES for formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone is C=C1CCN(C(=O)c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1.C=O.
What is the InChIKey of formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone?
The InChIKey is SSHXNZNSICAMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5.CH2O/c1-14-8-9-21(12-14)20(23)16-10-18(26-2)19(11-17(16)22(24)25)27-13-15-6-4-3-5-7-15;1-2/h3-7,10-11H,1,8-9,12-13H2,2H3;1H2.
What are the key properties of formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone?
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone has a molecular weight of 398.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone is sourced from PubChem (CID 143515872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).