4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde

C27H27BrO5 — CID 11283643

IUPAC4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde
SMILESC=Cc1cccc(OC)c1C(OC)c1c(Br)c(OC)c(C)c(C=O)c1OCc1ccccc1
InChIInChI=1S/C27H27BrO5/c1-6-19-13-10-14-21(30-3)22(19)27(32-5)23-24(28)25(31-4)17(2)20(15-29)26(23)33-16-18-11-8-7-9-12-18/h6-15,27H,1,16H2,2-5H3
InChIKeyVVRQCWWUFHPTEC-UHFFFAOYSA-N
MW511.41 g/mol
LogP6.55
Rot. Bonds10

About 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde

4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde (PubChem CID 11283643) has the molecular formula C27H27BrO5 and a molecular weight of 511.41 g/mol. Its IUPAC name is 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde
PubChem CID11283643
Molecular FormulaC27H27BrO5
Molecular Weight511.41 g/mol
Exact Mass510.10
IUPAC Name4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde
SMILESC=Cc1cccc(OC)c1C(OC)c1c(Br)c(OC)c(C)c(C=O)c1OCc1ccccc1
InChIInChI=1S/C27H27BrO5/c1-6-19-13-10-14-21(30-3)22(19)27(32-5)23-24(28)25(31-4)17(2)20(15-29)26(23)33-16-18-11-8-7-9-12-18/h6-15,27H,1,16H2,2-5H3
InChIKeyVVRQCWWUFHPTEC-UHFFFAOYSA-N
XLogP6.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 56.55
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

2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
1-ethenyl-2-methoxy-3-phenylmethoxybenzene
CID 23251754
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
4-methoxy-3-phenylmethoxy-2-prop-2-enylbenzaldehyde
CID 15574386
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337
1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
CID 173351121
3-bromo-2-(3-methyl-2-phenylmethoxyphenoxy)benzaldehyde
CID 156873184
2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde
CID 11464310
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
2-methoxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 10980954

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde?
The IUPAC name of 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde (CID 11283643) is 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde.
What is the SMILES notation for 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde?
The canonical SMILES for 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde is C=Cc1cccc(OC)c1C(OC)c1c(Br)c(OC)c(C)c(C=O)c1OCc1ccccc1.
What is the InChIKey of 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde?
The InChIKey is VVRQCWWUFHPTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrO5/c1-6-19-13-10-14-21(30-3)22(19)27(32-5)23-24(28)25(31-4)17(2)20(15-29)26(23)33-16-18-11-8-7-9-12-18/h6-15,27H,1,16H2,2-5H3.
What are the key properties of 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde?
4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde has a molecular weight of 511.41 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde is sourced from PubChem (CID 11283643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).