[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate

C22H22N2O9 — CID 143380955

IUPAC[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)ccc1OC(=O)C(C)NC=O
InChIInChI=1S/C22H22N2O9/c1-15(23-14-25)22(27)33-19-9-7-16(11-20(19)30-2)8-10-21(26)31-12-17-3-5-18(6-4-17)13-32-24(28)29/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b10-8+
InChIKeyLQULAEBHHOMTFM-CSKARUKUSA-N
MW458.42 g/mol
LogP2.20
Rot. Bonds12

About [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate

[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate (PubChem CID 143380955) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
PubChem CID143380955
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)ccc1OC(=O)C(C)NC=O
InChIInChI=1S/C22H22N2O9/c1-15(23-14-25)22(27)33-19-9-7-16(11-20(19)30-2)8-10-21(26)31-12-17-3-5-18(6-4-17)13-32-24(28)29/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b10-8+
InChIKeyLQULAEBHHOMTFM-CSKARUKUSA-N
XLogP2.20
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
CID 143381269
[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
CID 11222061
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
methyl 4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]benzoate
CID 7726665
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 69039161
[4-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
CID 11484707
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68578801

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate (CID 143380955) is [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate is COc1cc(/C=C/C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)ccc1OC(=O)C(C)NC=O.
What is the InChIKey of [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
The InChIKey is LQULAEBHHOMTFM-CSKARUKUSA-N. The full InChI is InChI=1S/C22H22N2O9/c1-15(23-14-25)22(27)33-19-9-7-16(11-20(19)30-2)8-10-21(26)31-12-17-3-5-18(6-4-17)13-32-24(28)29/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)/b10-8+.
What are the key properties of [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate has a molecular weight of 458.42 g/mol, XLogP of 2.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate is sourced from PubChem (CID 143380955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).