2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde

C16H14Br2O3 — CID 21211263

IUPAC2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2O3/c1-2-20-15-7-12(9-19)14(18)8-16(15)21-10-11-3-5-13(17)6-4-11/h3-9H,2,10H2,1H3
InChIKeyXVRLKAQCTBEUEK-UHFFFAOYSA-N
MW414.09 g/mol
LogP5.00
Rot. Bonds6

About 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde

2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde (PubChem CID 21211263) has the molecular formula C16H14Br2O3 and a molecular weight of 414.09 g/mol. Its IUPAC name is 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
PubChem CID21211263
Molecular FormulaC16H14Br2O3
Molecular Weight414.09 g/mol
Exact Mass411.93
IUPAC Name2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H14Br2O3/c1-2-20-15-7-12(9-19)14(18)8-16(15)21-10-11-3-5-13(17)6-4-11/h3-9H,2,10H2,1H3
InChIKeyXVRLKAQCTBEUEK-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.09
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-butoxy-5-ethoxybenzaldehyde
CID 19578043
2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzaldehyde
CID 21211267
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 1342916
(5-bromo-2-ethoxy-4-formylphenyl) acetate
CID 7021626
2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 66528914
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 60878481
2-chloro-5-ethoxy-4-phenylmethoxybenzaldehyde
CID 890667
N-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 3450844
(NZ)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 6299617
3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 3953262
N-[(Z)-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378322

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde?
The IUPAC name of 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde (CID 21211263) is 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde.
What is the SMILES notation for 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde?
The canonical SMILES for 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde is CCOc1cc(C=O)c(Br)cc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde?
The InChIKey is XVRLKAQCTBEUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O3/c1-2-20-15-7-12(9-19)14(18)8-16(15)21-10-11-3-5-13(17)6-4-11/h3-9H,2,10H2,1H3.
What are the key properties of 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde?
2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde has a molecular weight of 414.09 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde is sourced from PubChem (CID 21211263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).