benzyl 2-nitro-4-phenylmethoxybenzoate;ethane

C25H29NO5 — CID 91011347

IUPACbenzyl 2-nitro-4-phenylmethoxybenzoate;ethane
SMILESCC.CC.O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5.2C2H6/c23-21(27-15-17-9-5-2-6-10-17)19-12-11-18(13-20(19)22(24)25)26-14-16-7-3-1-4-8-16;2*1-2/h1-13H,14-15H2;2*1-2H3
InChIKeySKGKQELCCDCBOH-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.58
Rot. Bonds7

About benzyl 2-nitro-4-phenylmethoxybenzoate;ethane

benzyl 2-nitro-4-phenylmethoxybenzoate;ethane (PubChem CID 91011347) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl 2-nitro-4-phenylmethoxybenzoate;ethane.

Molecular Properties

Compound Namebenzyl 2-nitro-4-phenylmethoxybenzoate;ethane
PubChem CID91011347
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Namebenzyl 2-nitro-4-phenylmethoxybenzoate;ethane
SMILESCC.CC.O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17NO5.2C2H6/c23-21(27-15-17-9-5-2-6-10-17)19-12-11-18(13-20(19)22(24)25)26-14-16-7-3-1-4-8-16;2*1-2/h1-13H,14-15H2;2*1-2H3
InChIKeySKGKQELCCDCBOH-UHFFFAOYSA-N
XLogP6.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.58
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

2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
CID 66940393
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266

Frequently Asked Questions

What is the IUPAC name of benzyl 2-nitro-4-phenylmethoxybenzoate;ethane?
The IUPAC name of benzyl 2-nitro-4-phenylmethoxybenzoate;ethane (CID 91011347) is benzyl 2-nitro-4-phenylmethoxybenzoate;ethane.
What is the SMILES notation for benzyl 2-nitro-4-phenylmethoxybenzoate;ethane?
The canonical SMILES for benzyl 2-nitro-4-phenylmethoxybenzoate;ethane is CC.CC.O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl 2-nitro-4-phenylmethoxybenzoate;ethane?
The InChIKey is SKGKQELCCDCBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5.2C2H6/c23-21(27-15-17-9-5-2-6-10-17)19-12-11-18(13-20(19)22(24)25)26-14-16-7-3-1-4-8-16;2*1-2/h1-13H,14-15H2;2*1-2H3.
What are the key properties of benzyl 2-nitro-4-phenylmethoxybenzoate;ethane?
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane has a molecular weight of 423.51 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-nitro-4-phenylmethoxybenzoate;ethane is sourced from PubChem (CID 91011347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).