[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate

C21H22N2O9 — CID 85041314

IUPAC[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
SMILESCOc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1cc(N)ccc1O
InChIInChI=1S/C21H22N2O9/c1-29-19-12-14(5-9-20(25)30-10-2-3-11-31-23(27)28)4-8-18(19)32-21(26)16-13-15(22)6-7-17(16)24/h4-9,12-13,24H,2-3,10-11,22H2,1H3
InChIKeyHNWAURQUQLLQEP-UHFFFAOYSA-N
MW446.41 g/mol
LogP2.75
Rot. Bonds11

About [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate

[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate (PubChem CID 85041314) has the molecular formula C21H22N2O9 and a molecular weight of 446.41 g/mol. Its IUPAC name is [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
PubChem CID85041314
Molecular FormulaC21H22N2O9
Molecular Weight446.41 g/mol
Exact Mass446.13
IUPAC Name[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
SMILESCOc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1cc(N)ccc1O
InChIInChI=1S/C21H22N2O9/c1-29-19-12-14(5-9-20(25)30-10-2-3-11-31-23(27)28)4-8-18(19)32-21(26)16-13-15(22)6-7-17(16)24/h4-9,12-13,24H,2-3,10-11,22H2,1H3
InChIKeyHNWAURQUQLLQEP-UHFFFAOYSA-N
XLogP2.75
TPSA160.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate
CID 69383457
[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-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
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-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
[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-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate?
The IUPAC name of [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate (CID 85041314) is [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate.
What is the SMILES notation for [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate?
The canonical SMILES for [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate is COc1cc(C=CC(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1cc(N)ccc1O.
What is the InChIKey of [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate?
The InChIKey is HNWAURQUQLLQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O9/c1-29-19-12-14(5-9-20(25)30-10-2-3-11-31-23(27)28)4-8-18(19)32-21(26)16-13-15(22)6-7-17(16)24/h4-9,12-13,24H,2-3,10-11,22H2,1H3.
What are the key properties of [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate?
[2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate has a molecular weight of 446.41 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate is sourced from PubChem (CID 85041314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).