[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate

C47H40N4O10 — CID 22089911

IUPAC[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(OCCCCOc3ccc(N(c4ccc(OC(=O)C=C)cc4)c4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C47H40N4O10/c1-3-46(52)60-33-34-7-9-35(10-8-34)48(36-11-15-41(16-12-36)50(54)55)38-19-25-43(26-20-38)58-31-5-6-32-59-44-27-21-39(22-28-44)49(37-13-17-42(18-14-37)51(56)57)40-23-29-45(30-24-40)61-47(53)4-2/h3-4,7-30H,1-2,5-6,31-33H2
InChIKeyLCOSKGFLUMHMKU-UHFFFAOYSA-N
MW820.86 g/mol
LogP11.00
Rot. Bonds20

About [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate

[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate (PubChem CID 22089911) has the molecular formula C47H40N4O10 and a molecular weight of 820.86 g/mol. Its IUPAC name is [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
PubChem CID22089911
Molecular FormulaC47H40N4O10
Molecular Weight820.86 g/mol
Exact Mass820.27
IUPAC Name[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(OCCCCOc3ccc(N(c4ccc(OC(=O)C=C)cc4)c4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C47H40N4O10/c1-3-46(52)60-33-34-7-9-35(10-8-34)48(36-11-15-41(16-12-36)50(54)55)38-19-25-43(26-20-38)58-31-5-6-32-59-44-27-21-39(22-28-44)49(37-13-17-42(18-14-37)51(56)57)40-23-29-45(30-24-40)61-47(53)4-2/h3-4,7-30H,1-2,5-6,31-33H2
InChIKeyLCOSKGFLUMHMKU-UHFFFAOYSA-N
XLogP11.00
TPSA163.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.86
LogP ≤ 511.00
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
CID 58937618
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
6-O-[(4-ethoxyphenyl)methyl] 1-O-[(4-nitrophenyl)methyl] (2E,4E)-hexa-2,4-dienedioate
CID 101254258
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
CID 88663538

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate?
The IUPAC name of [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate (CID 22089911) is [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(OCCCCOc3ccc(N(c4ccc(OC(=O)C=C)cc4)c4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate?
The InChIKey is LCOSKGFLUMHMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4O10/c1-3-46(52)60-33-34-7-9-35(10-8-34)48(36-11-15-41(16-12-36)50(54)55)38-19-25-43(26-20-38)58-31-5-6-32-59-44-27-21-39(22-28-44)49(37-13-17-42(18-14-37)51(56)57)40-23-29-45(30-24-40)61-47(53)4-2/h3-4,7-30H,1-2,5-6,31-33H2.
What are the key properties of [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate?
[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate has a molecular weight of 820.86 g/mol, XLogP of 11.00, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 22089911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).