4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde

C27H26N2O10 — CID 90421178

IUPAC4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OCc1ccccc1
InChIInChI=1S/C27H26N2O10/c1-36-24-12-20(16-30)22(28(32)33)14-26(24)37-10-6-3-7-11-38-27-15-23(29(34)35)21(17-31)13-25(27)39-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17H,3,6-7,10-11,18H2,1H3
InChIKeyWCLXKXSZVWNHEC-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.34
Rot. Bonds16

About 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde

4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde (PubChem CID 90421178) has the molecular formula C27H26N2O10 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
PubChem CID90421178
Molecular FormulaC27H26N2O10
Molecular Weight538.51 g/mol
Exact Mass538.16
IUPAC Name4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OCc1ccccc1
InChIInChI=1S/C27H26N2O10/c1-36-24-12-20(16-30)22(28(32)33)14-26(24)37-10-6-3-7-11-38-27-15-23(29(34)35)21(17-31)13-25(27)39-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17H,3,6-7,10-11,18H2,1H3
InChIKeyWCLXKXSZVWNHEC-UHFFFAOYSA-N
XLogP5.34
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348609
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde (CID 90421178) is 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OCc1ccccc1.
What is the InChIKey of 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde?
The InChIKey is WCLXKXSZVWNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O10/c1-36-24-12-20(16-30)22(28(32)33)14-26(24)37-10-6-3-7-11-38-27-15-23(29(34)35)21(17-31)13-25(27)39-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17H,3,6-7,10-11,18H2,1H3.
What are the key properties of 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde?
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde has a molecular weight of 538.51 g/mol, XLogP of 5.34, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 90421178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).