2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate

C22H22N4O8 — CID 91470321

IUPAC2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(NC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(C)=O)cc1
InChIInChI=1S/C22H22N4O8/c1-4-20(28)34-12-11-33-17-8-5-15(6-9-17)23-22(29)21(14(2)27)25-24-18-10-7-16(26(30)31)13-19(18)32-3/h4-10,13,21H,1,11-12H2,2-3H3,(H,23,29)/b25-24+
InChIKeyDCBSXZVVZCHKQH-OCOZRVBESA-N
MW470.44 g/mol
LogP3.39
Rot. Bonds12

About 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate

2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate (PubChem CID 91470321) has the molecular formula C22H22N4O8 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate
PubChem CID91470321
Molecular FormulaC22H22N4O8
Molecular Weight470.44 g/mol
Exact Mass470.14
IUPAC Name2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(NC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(C)=O)cc1
InChIInChI=1S/C22H22N4O8/c1-4-20(28)34-12-11-33-17-8-5-15(6-9-17)23-22(29)21(14(2)27)25-24-18-10-7-16(26(30)31)13-19(18)32-3/h4-10,13,21H,1,11-12H2,2-3H3,(H,23,29)/b25-24+
InChIKeyDCBSXZVVZCHKQH-OCOZRVBESA-N
XLogP3.39
TPSA158.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 54209235
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 4276439
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328738
(2R)-N-(4-bromophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931785
N-[(2-methoxy-4-nitrophenyl)diazenyl]-4-methylaniline
CID 86081155
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
CID 137229331
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate (CID 91470321) is 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(NC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(C)=O)cc1.
What is the InChIKey of 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate?
The InChIKey is DCBSXZVVZCHKQH-OCOZRVBESA-N. The full InChI is InChI=1S/C22H22N4O8/c1-4-20(28)34-12-11-33-17-8-5-15(6-9-17)23-22(29)21(14(2)27)25-24-18-10-7-16(26(30)31)13-19(18)32-3/h4-10,13,21H,1,11-12H2,2-3H3,(H,23,29)/b25-24+.
What are the key properties of 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate?
2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate has a molecular weight of 470.44 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 91470321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).