2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde

C31H28Br2N2O7 — CID 157440801

IUPAC2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde
SMILESCOc1ccc(N)c(C=C(Br)Br)c1OCc1ccccc1.COc1ccc([N+](=O)[O-])c(C=O)c1OCc1ccccc1
InChIInChI=1S/C16H15Br2NO2.C15H13NO5/c1-20-14-8-7-13(19)12(9-15(17)18)16(14)21-10-11-5-3-2-4-6-11;1-20-14-8-7-13(16(18)19)12(9-17)15(14)21-10-11-5-3-2-4-6-11/h2-9H,10,19H2,1H3;2-9H,10H2,1H3
InChIKeyBRQMEYZLXLHDCS-UHFFFAOYSA-N
MW700.38 g/mol
LogP7.94
Rot. Bonds11

About 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde

2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde (PubChem CID 157440801) has the molecular formula C31H28Br2N2O7 and a molecular weight of 700.38 g/mol. Its IUPAC name is 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde
PubChem CID157440801
Molecular FormulaC31H28Br2N2O7
Molecular Weight700.38 g/mol
Exact Mass698.03
IUPAC Name2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde
SMILESCOc1ccc(N)c(C=C(Br)Br)c1OCc1ccccc1.COc1ccc([N+](=O)[O-])c(C=O)c1OCc1ccccc1
InChIInChI=1S/C16H15Br2NO2.C15H13NO5/c1-20-14-8-7-13(19)12(9-15(17)18)16(14)21-10-11-5-3-2-4-6-11;1-20-14-8-7-13(16(18)19)12(9-17)15(14)21-10-11-5-3-2-4-6-11/h2-9H,10,19H2,1H3;2-9H,10H2,1H3
InChIKeyBRQMEYZLXLHDCS-UHFFFAOYSA-N
XLogP7.94
TPSA123.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.38
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
N,N-diethyl-2-formyl-4-methoxy-3-phenylmethoxybenzamide
CID 18504788
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
(6-amino-3-methoxy-2-phenylmethoxyphenyl) prop-2-enoate
CID 175351170
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
5-benzyl-4-methoxy-2-nitroaniline
CID 59627197
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
4-methoxy-3-[[5-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]-2-nitrophenyl]methoxy]benzaldehyde
CID 5255407
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
2-amino-3-methoxy-4-phenylmethoxybenzaldehyde
CID 137428196

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde?
The IUPAC name of 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde (CID 157440801) is 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde.
What is the SMILES notation for 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde?
The canonical SMILES for 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde is COc1ccc(N)c(C=C(Br)Br)c1OCc1ccccc1.COc1ccc([N+](=O)[O-])c(C=O)c1OCc1ccccc1.
What is the InChIKey of 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde?
The InChIKey is BRQMEYZLXLHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2.C15H13NO5/c1-20-14-8-7-13(19)12(9-15(17)18)16(14)21-10-11-5-3-2-4-6-11;1-20-14-8-7-13(16(18)19)12(9-17)15(14)21-10-11-5-3-2-4-6-11/h2-9H,10,19H2,1H3;2-9H,10H2,1H3.
What are the key properties of 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde?
2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde has a molecular weight of 700.38 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibromoethenyl)-4-methoxy-3-phenylmethoxyaniline;3-methoxy-6-nitro-2-phenylmethoxybenzaldehyde is sourced from PubChem (CID 157440801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).