[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate

C31H34N2O5 — CID 69024131

IUPAC[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate
SMILESCC(=O)C(=CC(=O)OC(C)(C)C(C)NCCC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H34N2O5/c1-22(34)29(26-16-11-17-27(20-26)33(36)37)21-30(35)38-31(3,4)23(2)32-19-18-28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-17,20-21,23,28,32H,18-19H2,1-4H3
InChIKeyZKMFTKOUCOIXQY-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.09
Rot. Bonds12

About [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate

[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate (PubChem CID 69024131) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate.

Molecular Properties

Compound Name[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate
PubChem CID69024131
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate
SMILESCC(=O)C(=CC(=O)OC(C)(C)C(C)NCCC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H34N2O5/c1-22(34)29(26-16-11-17-27(20-26)33(36)37)21-30(35)38-31(3,4)23(2)32-19-18-28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-17,20-21,23,28,32H,18-19H2,1-4H3
InChIKeyZKMFTKOUCOIXQY-UHFFFAOYSA-N
XLogP6.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
CID 70110986
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N'-(3,3-diphenylpropanoyl)-3-nitrobenzohydrazide
CID 4023612
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
CID 20528469

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate?
The IUPAC name of [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate (CID 69024131) is [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate.
What is the SMILES notation for [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate?
The canonical SMILES for [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate is CC(=O)C(=CC(=O)OC(C)(C)C(C)NCCC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate?
The InChIKey is ZKMFTKOUCOIXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-22(34)29(26-16-11-17-27(20-26)33(36)37)21-30(35)38-31(3,4)23(2)32-19-18-28(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-17,20-21,23,28,32H,18-19H2,1-4H3.
What are the key properties of [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate?
[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate has a molecular weight of 514.62 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate is sourced from PubChem (CID 69024131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).