1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene

C19H23NO3 — CID 54163355

IUPAC1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
SMILESCOc1ccc(C(c2ccc(C(C)C)cc2)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H23NO3/c1-13(2)15-5-7-16(8-6-15)19(14(3)20(21)22)17-9-11-18(23-4)12-10-17/h5-14,19H,1-4H3
InChIKeyOPYOXMVFVWUFOG-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.62
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene

1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene (PubChem CID 54163355) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
PubChem CID54163355
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
SMILESCOc1ccc(C(c2ccc(C(C)C)cc2)C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H23NO3/c1-13(2)15-5-7-16(8-6-15)19(14(3)20(21)22)17-9-11-18(23-4)12-10-17/h5-14,19H,1-4H3
InChIKeyOPYOXMVFVWUFOG-UHFFFAOYSA-N
XLogP4.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.62
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

1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
CID 15473959
1-methoxy-4-propan-2-ylbenzene;1-(2-methylpropoxy)-4-propan-2-ylbenzene
CID 163393243
(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
CID 102591337
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
N-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 43489198
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene (CID 54163355) is 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene is COc1ccc(C(c2ccc(C(C)C)cc2)C(C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene?
The InChIKey is OPYOXMVFVWUFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13(2)15-5-7-16(8-6-15)19(14(3)20(21)22)17-9-11-18(23-4)12-10-17/h5-14,19H,1-4H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene?
1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene has a molecular weight of 313.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 54163355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).