[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol

C30H28N2O9 — CID 11376403

IUPAC[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
SMILESCCOc1cc(COc2ccc([N+](=O)[O-])c(CO)c2)ccc1OCc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H28N2O9/c1-2-38-30-14-22(19-40-25-9-11-27(31(34)35)23(15-25)17-33)8-13-29(30)41-20-24-16-26(10-12-28(24)32(36)37)39-18-21-6-4-3-5-7-21/h3-16,33H,2,17-20H2,1H3
InChIKeyIEGWZFYKVRCLEO-UHFFFAOYSA-N
MW560.56 g/mol
LogP6.13
Rot. Bonds14

About [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol

[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol (PubChem CID 11376403) has the molecular formula C30H28N2O9 and a molecular weight of 560.56 g/mol. Its IUPAC name is [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
PubChem CID11376403
Molecular FormulaC30H28N2O9
Molecular Weight560.56 g/mol
Exact Mass560.18
IUPAC Name[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
SMILESCCOc1cc(COc2ccc([N+](=O)[O-])c(CO)c2)ccc1OCc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H28N2O9/c1-2-38-30-14-22(19-40-25-9-11-27(31(34)35)23(15-25)17-33)8-13-29(30)41-20-24-16-26(10-12-28(24)32(36)37)39-18-21-6-4-3-5-7-21/h3-16,33H,2,17-20H2,1H3
InChIKeyIEGWZFYKVRCLEO-UHFFFAOYSA-N
XLogP6.13
TPSA143.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde
CID 5255407
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
5-[[4-[(1R)-1-(5-chloro-2-phenylmethoxyphenyl)ethoxy]-3-ethoxyphenyl]methoxy]-2-nitrobenzaldehyde
CID 101339747
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
[5-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 43267995
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
CID 54125663
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid
CID 70298417
(3-ethoxy-4-phenylmethoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 8635968

Frequently Asked Questions

What is the IUPAC name of [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol?
The IUPAC name of [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol (CID 11376403) is [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol.
What is the SMILES notation for [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol?
The canonical SMILES for [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol is CCOc1cc(COc2ccc([N+](=O)[O-])c(CO)c2)ccc1OCc1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol?
The InChIKey is IEGWZFYKVRCLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O9/c1-2-38-30-14-22(19-40-25-9-11-27(31(34)35)23(15-25)17-33)8-13-29(30)41-20-24-16-26(10-12-28(24)32(36)37)39-18-21-6-4-3-5-7-21/h3-16,33H,2,17-20H2,1H3.
What are the key properties of [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol?
[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol has a molecular weight of 560.56 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol is sourced from PubChem (CID 11376403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).