6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate

C22H21NO7 — CID 101254258

IUPAC6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate
SMILESCCOc1ccc(COC(=O)/C=C/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21NO7/c1-2-28-20-13-9-18(10-14-20)16-30-22(25)6-4-3-5-21(24)29-15-17-7-11-19(12-8-17)23(26)27/h3-14H,2,15-16H2,1H3/b5-3+,6-4+
InChIKeyHEECRJTYWKQJRK-GGWOSOGESA-N
MW411.41 g/mol
LogP3.89
Rot. Bonds10

About 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate

6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate (PubChem CID 101254258) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate.

Molecular Properties

Compound Name6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate
PubChem CID101254258
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate
SMILESCCOc1ccc(COC(=O)/C=C/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H21NO7/c1-2-28-20-13-9-18(10-14-20)16-30-22(25)6-4-3-5-21(24)29-15-17-7-11-19(12-8-17)23(26)27/h3-14H,2,15-16H2,1H3/b5-3+,6-4+
InChIKeyHEECRJTYWKQJRK-GGWOSOGESA-N
XLogP3.89
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 88663538
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CID 1377182
[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 22089911
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CID 132584465
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684590
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321

Frequently Asked Questions

What is the IUPAC name of 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate?
The IUPAC name of 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate (CID 101254258) is 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate.
What is the SMILES notation for 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate?
The canonical SMILES for 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate is CCOc1ccc(COC(=O)/C=C/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate?
The InChIKey is HEECRJTYWKQJRK-GGWOSOGESA-N. The full InChI is InChI=1S/C22H21NO7/c1-2-28-20-13-9-18(10-14-20)16-30-22(25)6-4-3-5-21(24)29-15-17-7-11-19(12-8-17)23(26)27/h3-14H,2,15-16H2,1H3/b5-3+,6-4+.
What are the key properties of 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate?
6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate has a molecular weight of 411.41 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate is sourced from PubChem (CID 101254258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).