1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate

C21H15NO6 — CID 91717295

IUPAC1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccc2ccccc2c1
InChIInChI=1S/C21H15NO6/c23-20(27-14-15-9-10-16-5-1-2-6-17(16)13-15)11-12-21(24)28-19-8-4-3-7-18(19)22(25)26/h1-13H,14H2/b12-11+
InChIKeyKYXJFWKMIHDPSS-VAWYXSNFSA-N
MW377.35 g/mol
LogP3.95
Rot. Bonds6

About 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate

1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate (PubChem CID 91717295) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate
PubChem CID91717295
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccc2ccccc2c1
InChIInChI=1S/C21H15NO6/c23-20(27-14-15-9-10-16-5-1-2-6-17(16)13-15)11-12-21(24)28-19-8-4-3-7-18(19)22(25)26/h1-13H,14H2/b12-11+
InChIKeyKYXJFWKMIHDPSS-VAWYXSNFSA-N
XLogP3.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(naphthalen-2-ylmethyl) 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91717229
4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91717170
4-O-(2,6-dichlorophenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91754115
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
CID 159481428
CID 159481428
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
anthracen-2-ylmethyl prop-2-enoate
CID 163424587
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid
CID 86220902
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711

Frequently Asked Questions

What is the IUPAC name of 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate (CID 91717295) is 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccccc1[N+](=O)[O-])OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate?
The InChIKey is KYXJFWKMIHDPSS-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H15NO6/c23-20(27-14-15-9-10-16-5-1-2-6-17(16)13-15)11-12-21(24)28-19-8-4-3-7-18(19)22(25)26/h1-13H,14H2/b12-11+.
What are the key properties of 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate?
1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate has a molecular weight of 377.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(naphthalen-2-ylmethyl) 4-O-(2-nitrophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91717295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).