1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine

C30H34N2O4 — CID 97301886

IUPAC1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine
SMILESCOc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C30H34N2O4/c1-35-27-16-12-24(13-17-27)29(30(32(33)34)26-10-4-2-5-11-26)25-14-18-28(19-15-25)36-23-9-3-6-20-31-21-7-8-22-31/h2,4-5,10-19H,3,6-9,20-23H2,1H3/b30-29+
InChIKeySBAIVPNVVSAUCN-QVIHXGFCSA-N
MW486.61 g/mol
LogP6.53
Rot. Bonds12

About 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine

1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine (PubChem CID 97301886) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine.

Molecular Properties

Compound Name1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine
PubChem CID97301886
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine
SMILESCOc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCCCCN3CCCC3)cc2)cc1
InChIInChI=1S/C30H34N2O4/c1-35-27-16-12-24(13-17-27)29(30(32(33)34)26-10-4-2-5-11-26)25-14-18-28(19-15-25)36-23-9-3-6-20-31-21-7-8-22-31/h2,4-5,10-19H,3,6-9,20-23H2,1H3/b30-29+
InChIKeySBAIVPNVVSAUCN-QVIHXGFCSA-N
XLogP6.53
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 3037195
1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine
CID 21469785
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
oxalic acid;1-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]ethanone
CID 2950389
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 53231551
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
CID 132566962
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine?
The IUPAC name of 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine (CID 97301886) is 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine.
What is the SMILES notation for 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine?
The canonical SMILES for 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine is COc1ccc(/C(=C(/c2ccccc2)[N+](=O)[O-])c2ccc(OCCCCCN3CCCC3)cc2)cc1.
What is the InChIKey of 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine?
The InChIKey is SBAIVPNVVSAUCN-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-35-27-16-12-24(13-17-27)29(30(32(33)34)26-10-4-2-5-11-26)25-14-18-28(19-15-25)36-23-9-3-6-20-31-21-7-8-22-31/h2,4-5,10-19H,3,6-9,20-23H2,1H3/b30-29+.
What are the key properties of 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine?
1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine has a molecular weight of 486.61 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]pentyl]pyrrolidine is sourced from PubChem (CID 97301886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).