2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate

C20H25NO6 — CID 144870722

IUPAC2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccc(/C=C/C(=O)OCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25NO6/c1-14(2)12-26-19(22)9-6-16-5-7-17(18(11-16)21(24)25)8-10-20(23)27-13-15(3)4/h5-11,14-15H,12-13H2,1-4H3/b9-6+,10-8+
InChIKeyIEKOSXVNXLFHMN-OAMUUVBCSA-N
MW375.42 g/mol
LogP4.02
Rot. Bonds9

About 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate

2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate (PubChem CID 144870722) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
PubChem CID144870722
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
SMILESCC(C)COC(=O)/C=C/c1ccc(/C=C/C(=O)OCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25NO6/c1-14(2)12-26-19(22)9-6-16-5-7-17(18(11-16)21(24)25)8-10-20(23)27-13-15(3)4/h5-11,14-15H,12-13H2,1-4H3/b9-6+,10-8+
InChIKeyIEKOSXVNXLFHMN-OAMUUVBCSA-N
XLogP4.02
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.02
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'}

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Related Compounds

2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135207774
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
CID 174896594
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate (CID 144870722) is 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate is CC(C)COC(=O)/C=C/c1ccc(/C=C/C(=O)OCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is IEKOSXVNXLFHMN-OAMUUVBCSA-N. The full InChI is InChI=1S/C20H25NO6/c1-14(2)12-26-19(22)9-6-16-5-7-17(18(11-16)21(24)25)8-10-20(23)27-13-15(3)4/h5-11,14-15H,12-13H2,1-4H3/b9-6+,10-8+.
What are the key properties of 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate?
2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 375.42 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 144870722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).