4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde

C30H27NO8 — CID 5255407

IUPAC4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])c(COc3cc(C=O)ccc3OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C30H27NO8/c1-35-27-12-8-22(17-32)14-29(27)39-20-24-16-25(10-11-26(24)31(33)34)37-19-23-9-13-28(36-2)30(15-23)38-18-21-6-4-3-5-7-21/h3-17H,18-20H2,1-2H3
InChIKeyGGSKIXZTKSCDIC-UHFFFAOYSA-N
MW529.55 g/mol
LogP6.16
Rot. Bonds13

About 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde

4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde (PubChem CID 5255407) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde
PubChem CID5255407
Molecular FormulaC30H27NO8
Molecular Weight529.55 g/mol
Exact Mass529.17
IUPAC Name4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])c(COc3cc(C=O)ccc3OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C30H27NO8/c1-35-27-12-8-22(17-32)14-29(27)39-20-24-16-25(10-11-26(24)31(33)34)37-19-23-9-13-28(36-2)30(15-23)38-18-21-6-4-3-5-7-21/h3-17H,18-20H2,1-2H3
InChIKeyGGSKIXZTKSCDIC-UHFFFAOYSA-N
XLogP6.16
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]benzaldehyde
CID 11484837
[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
CID 11376403
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
4-methoxy-3-(3-phenylmethoxyphenyl)benzaldehyde
CID 172879583
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde?
The IUPAC name of 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde (CID 5255407) is 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde is COc1ccc(COc2ccc([N+](=O)[O-])c(COc3cc(C=O)ccc3OC)c2)cc1OCc1ccccc1.
What is the InChIKey of 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde?
The InChIKey is GGSKIXZTKSCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8/c1-35-27-12-8-22(17-32)14-29(27)39-20-24-16-25(10-11-26(24)31(33)34)37-19-23-9-13-28(36-2)30(15-23)38-18-21-6-4-3-5-7-21/h3-17H,18-20H2,1-2H3.
What are the key properties of 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde?
4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde has a molecular weight of 529.55 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde is sourced from PubChem (CID 5255407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).