2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate

C23H30N2O10 — CID 163215079

IUPAC2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)C=C)cc1OC
InChIInChI=1S/C23H30N2O10/c1-5-22(27)34-13-12-32-11-9-24-21(26)8-7-10-33-20-15-18(25(29)30)17(14-19(20)31-4)16(3)35-23(28)6-2/h5-6,14-16H,1-2,7-13H2,3-4H3,(H,24,26)
InChIKeyBLUZRFHQNQMJJG-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.41
Rot. Bonds17

About 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate

2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate (PubChem CID 163215079) has the molecular formula C23H30N2O10 and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
PubChem CID163215079
Molecular FormulaC23H30N2O10
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)C=C)cc1OC
InChIInChI=1S/C23H30N2O10/c1-5-22(27)34-13-12-32-11-9-24-21(26)8-7-10-33-20-15-18(25(29)30)17(14-19(20)31-4)16(3)35-23(28)6-2/h5-6,14-16H,1-2,7-13H2,3-4H3,(H,24,26)
InChIKeyBLUZRFHQNQMJJG-UHFFFAOYSA-N
XLogP2.41
TPSA152.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate
CID 89330290
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
CID 178093800
4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane
CID 144803976
3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride
CID 44631081

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate (CID 163215079) is 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)C=C)cc1OC.
What is the InChIKey of 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate?
The InChIKey is BLUZRFHQNQMJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O10/c1-5-22(27)34-13-12-32-11-9-24-21(26)8-7-10-33-20-15-18(25(29)30)17(14-19(20)31-4)16(3)35-23(28)6-2/h5-6,14-16H,1-2,7-13H2,3-4H3,(H,24,26).
What are the key properties of 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate?
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate has a molecular weight of 494.50 g/mol, XLogP of 2.41, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 163215079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).