dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate

C30H23NO5 — CID 166439916

IUPACdinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate
SMILESC[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H23NO5/c1-20(35-24-18-16-23(17-19-24)31(33)34)30(32)36-29(27-14-6-10-21-8-2-4-12-25(21)27)28-15-7-11-22-9-3-5-13-26(22)28/h2-20,29H,1H3/t20-/m1/s1
InChIKeyPWECPQMTPZJZCD-HXUWFJFHSA-N
MW477.52 g/mol
LogP7.00
Rot. Bonds7

About dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate

dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate (PubChem CID 166439916) has the molecular formula C30H23NO5 and a molecular weight of 477.52 g/mol. Its IUPAC name is dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate.

Molecular Properties

Compound Namedinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate
PubChem CID166439916
Molecular FormulaC30H23NO5
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC Namedinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate
SMILESC[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C30H23NO5/c1-20(35-24-18-16-23(17-19-24)31(33)34)30(32)36-29(27-14-6-10-21-8-2-4-12-25(21)27)28-15-7-11-22-9-3-5-13-26(22)28/h2-20,29H,1H3/t20-/m1/s1
InChIKeyPWECPQMTPZJZCD-HXUWFJFHSA-N
XLogP7.00
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dinaphthalen-1-ylmethyl (2R)-2-phenoxypropanoate
CID 166440080
dinaphthalen-1-ylmethyl (2R)-2-(2-iodophenoxy)propanoate
CID 166440084
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
dinaphthalen-1-ylmethyl (2R)-2-phenoxypentanoate
CID 166440086
2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54855182
dinaphthalen-1-ylmethyl (2R)-2-(2-chlorophenyl)propanoate
CID 121278698
dinaphthalen-1-ylmethyl 2-triethylsilylpropanoate
CID 132510045
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate?
The IUPAC name of dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate (CID 166439916) is dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate.
What is the SMILES notation for dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate?
The canonical SMILES for dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate is C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate?
The InChIKey is PWECPQMTPZJZCD-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H23NO5/c1-20(35-24-18-16-23(17-19-24)31(33)34)30(32)36-29(27-14-6-10-21-8-2-4-12-25(21)27)28-15-7-11-22-9-3-5-13-26(22)28/h2-20,29H,1H3/t20-/m1/s1.
What are the key properties of dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate?
dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate has a molecular weight of 477.52 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate is sourced from PubChem (CID 166439916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).