2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane

C16H16Br2O2 — CID 177011073

IUPAC2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
SMILESCC.O=Cc1ccc(Br)c(OCc2ccccc2)c1Br
InChIInChI=1S/C14H10Br2O2.C2H6/c15-12-7-6-11(8-17)13(16)14(12)18-9-10-4-2-1-3-5-10;1-2/h1-8H,9H2;1-2H3
InChIKeyMAIIGUKCIJYVKH-UHFFFAOYSA-N
MW400.11 g/mol
LogP5.63
Rot. Bonds4

About 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane

2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane (PubChem CID 177011073) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane.

Molecular Properties

Compound Name2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
PubChem CID177011073
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
SMILESCC.O=Cc1ccc(Br)c(OCc2ccccc2)c1Br
InChIInChI=1S/C14H10Br2O2.C2H6/c15-12-7-6-11(8-17)13(16)14(12)18-9-10-4-2-1-3-5-10;1-2/h1-8H,9H2;1-2H3
InChIKeyMAIIGUKCIJYVKH-UHFFFAOYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.11
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methyl-3-phenylmethoxybenzaldehyde
CID 170399941
3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde
CID 156873184
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde
CID 73058387
4-bromonaphthalene-1-carbaldehyde;1,4-dibromonaphthalene;ethane
CID 158185704
2,4-difluoro-3-phenylmethoxybenzaldehyde
CID 74891943
3,4-bis(phenylmethoxy)-2-(trifluoromethyl)benzaldehyde;ethane
CID 142839879
6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
CID 139223600
2-phenylmethoxy-3-prop-1-enylbenzaldehyde
CID 139673280
3-bromo-2-[(3-bromophenyl)methoxy]benzaldehyde
CID 55225437
4-chloro-3-fluoro-2-phenylmethoxybenzaldehyde
CID 163198266
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane?
The IUPAC name of 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane (CID 177011073) is 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane.
What is the SMILES notation for 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane?
The canonical SMILES for 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane is CC.O=Cc1ccc(Br)c(OCc2ccccc2)c1Br.
What is the InChIKey of 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane?
The InChIKey is MAIIGUKCIJYVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O2.C2H6/c15-12-7-6-11(8-17)13(16)14(12)18-9-10-4-2-1-3-5-10;1-2/h1-8H,9H2;1-2H3.
What are the key properties of 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane?
2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane has a molecular weight of 400.11 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane is sourced from PubChem (CID 177011073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).