4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate

C32H44N2O12 — CID 160627730

IUPAC4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1C(C)C.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1C(C)C
InChIInChI=1S/C17H23NO6.C15H21NO6/c1-13(2)15-8-6-14(12-16(15)22-3)7-9-17(19)23-10-4-5-11-24-18(20)21;1-11(2)13-7-6-12(10-14(13)20-3)15(17)21-8-4-5-9-22-16(18)19/h6-9,12-13H,4-5,10-11H2,1-3H3;6-7,10-11H,4-5,8-9H2,1-3H3/b9-7+;
InChIKeyRHNIKCBDOGTXTF-BXTVWIJMSA-N
MW648.71 g/mol
LogP6.33
Rot. Bonds19

About 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate

4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 160627730) has the molecular formula C32H44N2O12 and a molecular weight of 648.71 g/mol. Its IUPAC name is 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate
PubChem CID160627730
Molecular FormulaC32H44N2O12
Molecular Weight648.71 g/mol
Exact Mass648.29
IUPAC Name4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1C(C)C.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1C(C)C
InChIInChI=1S/C17H23NO6.C15H21NO6/c1-13(2)15-8-6-14(12-16(15)22-3)7-9-17(19)23-10-4-5-11-24-18(20)21;1-11(2)13-7-6-12(10-14(13)20-3)15(17)21-8-4-5-9-22-16(18)19/h6-9,12-13H,4-5,10-11H2,1-3H3;6-7,10-11H,4-5,8-9H2,1-3H3/b9-7+;
InChIKeyRHNIKCBDOGTXTF-BXTVWIJMSA-N
XLogP6.33
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate 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
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
CID 85041314
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68578801
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate
CID 142076249
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
5-amino-3H-1,3,4-thiadiazole-2-thione;[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 4-sulfanylbenzoate
CID 143690739
3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362
[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 140988184

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate (CID 160627730) is 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1C(C)C.COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1C(C)C.
What is the InChIKey of 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is RHNIKCBDOGTXTF-BXTVWIJMSA-N. The full InChI is InChI=1S/C17H23NO6.C15H21NO6/c1-13(2)15-8-6-14(12-16(15)22-3)7-9-17(19)23-10-4-5-11-24-18(20)21;1-11(2)13-7-6-12(10-14(13)20-3)15(17)21-8-4-5-9-22-16(18)19/h6-9,12-13H,4-5,10-11H2,1-3H3;6-7,10-11H,4-5,8-9H2,1-3H3/b9-7+;.
What are the key properties of 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate?
4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 648.71 g/mol, XLogP of 6.33, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 3-methoxy-4-propan-2-ylbenzoate;4-nitrooxybutyl (E)-3-(3-methoxy-4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 160627730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).