(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

C18H17NO5 — CID 42983490

IUPAC(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H17NO5/c1-13-3-5-14(6-4-13)7-10-18(20)24-12-15-11-16(19(21)22)8-9-17(15)23-2/h3-11H,12H2,1-2H3/b10-7+
InChIKeyYMLWTRDVYMRYHR-JXMROGBWSA-N
MW327.34 g/mol
LogP3.67
Rot. Bonds6

About (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate

(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 42983490) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID42983490
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C18H17NO5/c1-13-3-5-14(6-4-13)7-10-18(20)24-12-15-11-16(19(21)22)8-9-17(15)23-2/h3-11H,12H2,1-2H3/b10-7+
InChIKeyYMLWTRDVYMRYHR-JXMROGBWSA-N
XLogP3.67
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.67
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

(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815996
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
CID 3933408
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2456616

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 42983490) is (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is COc1ccc([N+](=O)[O-])cc1COC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is YMLWTRDVYMRYHR-JXMROGBWSA-N. The full InChI is InChI=1S/C18H17NO5/c1-13-3-5-14(6-4-13)7-10-18(20)24-12-15-11-16(19(21)22)8-9-17(15)23-2/h3-11H,12H2,1-2H3/b10-7+.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate?
(2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 327.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 42983490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).