(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate

C18H17NO5 — CID 8605194

IUPAC(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCOc1ccccc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO5/c1-2-23-17-10-6-4-8-15(17)13-24-18(20)12-11-14-7-3-5-9-16(14)19(21)22/h3-12H,2,13H2,1H3/b12-11+
InChIKeyMGBYWXGJPKYQRG-VAWYXSNFSA-N
MW327.34 g/mol
LogP3.75
Rot. Bonds7

About (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate

(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 8605194) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID8605194
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCOc1ccccc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO5/c1-2-23-17-10-6-4-8-15(17)13-24-18(20)12-11-14-7-3-5-9-16(14)19(21)22/h3-12H,2,13H2,1H3/b12-11+
InChIKeyMGBYWXGJPKYQRG-VAWYXSNFSA-N
XLogP3.75
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2489823
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840
(2-nitrophenyl)methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882458
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
ethyl 5-amino-4-cyano-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7794690
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 29460675
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate (CID 8605194) is (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is CCOc1ccccc1COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is MGBYWXGJPKYQRG-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-23-17-10-6-4-8-15(17)13-24-18(20)12-11-14-7-3-5-9-16(14)19(21)22/h3-12H,2,13H2,1H3/b12-11+.
What are the key properties of (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate?
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 327.34 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8605194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).