2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate

C23H29NO11 — CID 89330290

IUPAC2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(C)c1cc(OC)c(OCCCC(=O)C(O)COC(=O)C=C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29NO11/c1-5-22(27)34-11-10-32-15(3)16-12-20(31-4)21(13-17(16)24(29)30)33-9-7-8-18(25)19(26)14-35-23(28)6-2/h5-6,12-13,15,19,26H,1-2,7-11,14H2,3-4H3
InChIKeyFIYQPWDELZKUHR-UHFFFAOYSA-N
MW495.48 g/mol
LogP2.23
Rot. Bonds17

About 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate

2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate (PubChem CID 89330290) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate
PubChem CID89330290
Molecular FormulaC23H29NO11
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(C)c1cc(OC)c(OCCCC(=O)C(O)COC(=O)C=C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29NO11/c1-5-22(27)34-11-10-32-15(3)16-12-20(31-4)21(13-17(16)24(29)30)33-9-7-8-18(25)19(26)14-35-23(28)6-2/h5-6,12-13,15,19,26H,1-2,7-11,14H2,3-4H3
InChIKeyFIYQPWDELZKUHR-UHFFFAOYSA-N
XLogP2.23
TPSA160.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
CID 170751512
1-methoxy-5-[1-[methoxy(methyl)phosphoryl]oxyethyl]-2-[3-[methoxy(methyl)phosphoryl]oxypropoxy]-4-nitrobenzene
CID 58840403
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate (CID 89330290) is 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(C)c1cc(OC)c(OCCCC(=O)C(O)COC(=O)C=C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate?
The InChIKey is FIYQPWDELZKUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO11/c1-5-22(27)34-11-10-32-15(3)16-12-20(31-4)21(13-17(16)24(29)30)33-9-7-8-18(25)19(26)14-35-23(28)6-2/h5-6,12-13,15,19,26H,1-2,7-11,14H2,3-4H3.
What are the key properties of 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate?
2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate has a molecular weight of 495.48 g/mol, XLogP of 2.23, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 89330290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).