2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde

C20H21BrO5 — CID 11464310

IUPAC2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde
SMILESCOc1c(C)c(C2OCCCO2)c(OCc2ccccc2)c(C=O)c1Br
InChIInChI=1S/C20H21BrO5/c1-13-16(20-24-9-6-10-25-20)19(15(11-22)17(21)18(13)23-2)26-12-14-7-4-3-5-8-14/h3-5,7-8,11,20H,6,9-10,12H2,1-2H3
InChIKeyDYUPCLXBDQCDAC-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.59
Rot. Bonds6

About 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde

2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde (PubChem CID 11464310) has the molecular formula C20H21BrO5 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde
PubChem CID11464310
Molecular FormulaC20H21BrO5
Molecular Weight421.29 g/mol
Exact Mass420.06
IUPAC Name2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde
SMILESCOc1c(C)c(C2OCCCO2)c(OCc2ccccc2)c(C=O)c1Br
InChIInChI=1S/C20H21BrO5/c1-13-16(20-24-9-6-10-25-20)19(15(11-22)17(21)18(13)23-2)26-12-14-7-4-3-5-8-14/h3-5,7-8,11,20H,6,9-10,12H2,1-2H3
InChIKeyDYUPCLXBDQCDAC-UHFFFAOYSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
2-(2-bromo-5-methoxy-3-phenylmethoxyphenyl)-1,3-dioxane
CID 15127298
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde
CID 129191203
2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1,3-dioxolane
CID 164893025
4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde
CID 11283643
2-bromo-4-methyl-3-phenylmethoxybenzaldehyde
CID 170399941
2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde
CID 11403516
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290255
2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
CID 177011073

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde?
The IUPAC name of 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde (CID 11464310) is 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde.
What is the SMILES notation for 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde?
The canonical SMILES for 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde is COc1c(C)c(C2OCCCO2)c(OCc2ccccc2)c(C=O)c1Br.
What is the InChIKey of 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde?
The InChIKey is DYUPCLXBDQCDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5/c1-13-16(20-24-9-6-10-25-20)19(15(11-22)17(21)18(13)23-2)26-12-14-7-4-3-5-8-14/h3-5,7-8,11,20H,6,9-10,12H2,1-2H3.
What are the key properties of 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde?
2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde has a molecular weight of 421.29 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde is sourced from PubChem (CID 11464310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).