(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate

C18H15NO5 — CID 71366688

IUPAC(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate
SMILESO=C(C#CCOCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15NO5/c20-18(7-4-12-23-13-15-5-2-1-3-6-15)24-14-16-8-10-17(11-9-16)19(21)22/h1-3,5-6,8-11H,12-14H2
InChIKeyUBFHGIIMKBNXEL-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.86
Rot. Bonds6

About (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate

(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate (PubChem CID 71366688) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate
PubChem CID71366688
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate
SMILESO=C(C#CCOCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15NO5/c20-18(7-4-12-23-13-15-5-2-1-3-6-15)24-14-16-8-10-17(11-9-16)19(21)22/h1-3,5-6,8-11H,12-14H2
InChIKeyUBFHGIIMKBNXEL-UHFFFAOYSA-N
XLogP2.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl 4-[(2-butan-2-yloxy-2-oxoethyl)amino]but-2-ynoate
CID 23146186
benzyl 3-hydroxyprop-2-ynoate
CID 174801498
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate?
The IUPAC name of (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate (CID 71366688) is (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate is O=C(C#CCOCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate?
The InChIKey is UBFHGIIMKBNXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c20-18(7-4-12-23-13-15-5-2-1-3-6-15)24-14-16-8-10-17(11-9-16)19(21)22/h1-3,5-6,8-11H,12-14H2.
What are the key properties of (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate?
(4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate has a molecular weight of 325.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-phenylmethoxybut-2-ynoate is sourced from PubChem (CID 71366688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).