1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene

C30H45NO4 — CID 140974293

IUPAC1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene
SMILESCCCCCCCCCCO[C@H](CCC)CC[C@@H](C)Oc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C30H45NO4/c1-4-6-7-8-9-10-11-15-23-34-28(16-5-2)21-19-25(3)35-30-22-20-27(24-29(30)31(32)33)26-17-13-12-14-18-26/h12-14,17-18,20,22,24-25,28H,4-11,15-16,19,21,23H2,1-3H3/t25-,28-/m1/s1
InChIKeyZKQKGBXNZWQPEY-LEAFIULHSA-N
MW483.69 g/mol
LogP9.14
Rot. Bonds19

About 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene

1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene (PubChem CID 140974293) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene.

Molecular Properties

Compound Name1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene
PubChem CID140974293
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene
SMILESCCCCCCCCCCO[C@H](CCC)CC[C@@H](C)Oc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C30H45NO4/c1-4-6-7-8-9-10-11-15-23-34-28(16-5-2)21-19-25(3)35-30-22-20-27(24-29(30)31(32)33)26-17-13-12-14-18-26/h12-14,17-18,20,22,24-25,28H,4-11,15-16,19,21,23H2,1-3H3/t25-,28-/m1/s1
InChIKeyZKQKGBXNZWQPEY-LEAFIULHSA-N
XLogP9.14
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
3-nitro-4-octan-2-yloxyphenol
CID 18521100
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
(2-pentan-2-yloxyphenyl) 4-[4-(1-hexadecoxyethyl)phenyl]benzoate
CID 23165806

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene?
The IUPAC name of 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene (CID 140974293) is 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene.
What is the SMILES notation for 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene?
The canonical SMILES for 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene is CCCCCCCCCCO[C@H](CCC)CC[C@@H](C)Oc1ccc(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene?
The InChIKey is ZKQKGBXNZWQPEY-LEAFIULHSA-N. The full InChI is InChI=1S/C30H45NO4/c1-4-6-7-8-9-10-11-15-23-34-28(16-5-2)21-19-25(3)35-30-22-20-27(24-29(30)31(32)33)26-17-13-12-14-18-26/h12-14,17-18,20,22,24-25,28H,4-11,15-16,19,21,23H2,1-3H3/t25-,28-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene?
1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene has a molecular weight of 483.69 g/mol, XLogP of 9.14, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene is sourced from PubChem (CID 140974293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).