5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde

C31H28ClNO7 — CID 101339747

IUPAC5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde
SMILESCCOc1cc(COc2ccc([N+](=O)[O-])c(C=O)c2)ccc1O[C@H](C)c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C31H28ClNO7/c1-3-37-31-15-23(20-38-26-11-12-28(33(35)36)24(16-26)18-34)9-13-30(31)40-21(2)27-17-25(32)10-14-29(27)39-19-22-7-5-4-6-8-22/h4-18,21H,3,19-20H2,1-2H3/t21-/m1/s1
InChIKeyASQKBRJAFXWOJD-OAQYLSRUSA-N
MW562.02 g/mol
LogP7.76
Rot. Bonds13

About 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde

5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde (PubChem CID 101339747) has the molecular formula C31H28ClNO7 and a molecular weight of 562.02 g/mol. Its IUPAC name is 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde
PubChem CID101339747
Molecular FormulaC31H28ClNO7
Molecular Weight562.02 g/mol
Exact Mass561.16
IUPAC Name5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde
SMILESCCOc1cc(COc2ccc([N+](=O)[O-])c(C=O)c2)ccc1O[C@H](C)c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C31H28ClNO7/c1-3-37-31-15-23(20-38-26-11-12-28(33(35)36)24(16-26)18-34)9-13-30(31)40-21(2)27-17-25(32)10-14-29(27)39-19-22-7-5-4-6-8-22/h4-18,21H,3,19-20H2,1-2H3/t21-/m1/s1
InChIKeyASQKBRJAFXWOJD-OAQYLSRUSA-N
XLogP7.76
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde?
The IUPAC name of 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde (CID 101339747) is 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde.
What is the SMILES notation for 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde?
The canonical SMILES for 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde is CCOc1cc(COc2ccc([N+](=O)[O-])c(C=O)c2)ccc1O[C@H](C)c1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde?
The InChIKey is ASQKBRJAFXWOJD-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H28ClNO7/c1-3-37-31-15-23(20-38-26-11-12-28(33(35)36)24(16-26)18-34)9-13-30(31)40-21(2)27-17-25(32)10-14-29(27)39-19-22-7-5-4-6-8-22/h4-18,21H,3,19-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde?
5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde has a molecular weight of 562.02 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde is sourced from PubChem (CID 101339747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).