[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate

C24H32N2O9 — CID 143380873

IUPAC[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
SMILESC/C=C\CCCC(=O)NC(C)C(=O)Oc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H32N2O9/c1-4-5-6-7-10-22(27)25-18(2)24(29)35-20-13-11-19(17-21(20)32-3)12-14-23(28)33-15-8-9-16-34-26(30)31/h4-5,11-14,17-18H,6-10,15-16H2,1-3H3,(H,25,27)/b5-4-,14-12+
InChIKeyZQJDMFHDBVZMPN-NPKGFUJDSA-N
MW492.53 g/mol
LogP3.40
Rot. Bonds16

About [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate (PubChem CID 143380873) has the molecular formula C24H32N2O9 and a molecular weight of 492.53 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
PubChem CID143380873
Molecular FormulaC24H32N2O9
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
SMILESC/C=C\CCCC(=O)NC(C)C(=O)Oc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC
InChIInChI=1S/C24H32N2O9/c1-4-5-6-7-10-22(27)25-18(2)24(29)35-20-13-11-19(17-21(20)32-3)12-14-23(28)33-15-8-9-16-34-26(30)31/h4-5,11-14,17-18H,6-10,15-16H2,1-3H3,(H,25,27)/b5-4-,14-12+
InChIKeyZQJDMFHDBVZMPN-NPKGFUJDSA-N
XLogP3.40
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Analyze [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 69039161
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68578801
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11342872
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
CID 85041314
[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
CID 143380955
4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 10145112
4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 160627730
4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
CID 6475190
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
4-nitrooxybutyl 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 90858502
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-fluoro-2-(2-phenylphenyl)propanoate
CID 68921029
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate (CID 143380873) is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate is C/C=C\CCCC(=O)NC(C)C(=O)Oc1ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
The InChIKey is ZQJDMFHDBVZMPN-NPKGFUJDSA-N. The full InChI is InChI=1S/C24H32N2O9/c1-4-5-6-7-10-22(27)25-18(2)24(29)35-20-13-11-19(17-21(20)32-3)12-14-23(28)33-15-8-9-16-34-26(30)31/h4-5,11-14,17-18H,6-10,15-16H2,1-3H3,(H,25,27)/b5-4-,14-12+.
What are the key properties of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate?
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate has a molecular weight of 492.53 g/mol, XLogP of 3.40, 16 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-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate is sourced from PubChem (CID 143380873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).