3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde

C30H26O7 — CID 102236097

IUPAC3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Oc2cc(C=O)cc(OC)c2OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C30H26O7/c1-33-25-13-23(17-31)15-27(29(25)35-19-21-9-5-3-6-10-21)37-28-16-24(18-32)14-26(34-2)30(28)36-20-22-11-7-4-8-12-22/h3-18H,19-20H2,1-2H3
InChIKeyKRMHRCQCGAQATD-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.28
Rot. Bonds12

About 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde

3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde (PubChem CID 102236097) has the molecular formula C30H26O7 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
PubChem CID102236097
Molecular FormulaC30H26O7
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Oc2cc(C=O)cc(OC)c2OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C30H26O7/c1-33-25-13-23(17-31)15-27(29(25)35-19-21-9-5-3-6-10-21)37-28-16-24(18-32)14-26(34-2)30(28)36-20-22-11-7-4-8-12-22/h3-18H,19-20H2,1-2H3
InChIKeyKRMHRCQCGAQATD-UHFFFAOYSA-N
XLogP6.28
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
CID 11781494
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-fluoro-4-methoxy-5-phenylmethoxybenzaldehyde
CID 563706
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
3,5-dimethoxy-4-(4-phenylmethoxyphenyl)benzaldehyde
CID 22670004
3-chloro-5-methoxy-4-(phenylmethoxymethoxy)benzaldehyde
CID 102939672
4-[(2-chlorophenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 580684
(3-ethoxy-5-formyl-2-phenylmethoxyphenyl)boronic acid
CID 167726759
5-methoxy-4-phenylmethoxynaphthalene-2-carbaldehyde
CID 46909849
3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde
CID 176513470

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde?
The IUPAC name of 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde (CID 102236097) is 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde is COc1cc(C=O)cc(Oc2cc(C=O)cc(OC)c2OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde?
The InChIKey is KRMHRCQCGAQATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O7/c1-33-25-13-23(17-31)15-27(29(25)35-19-21-9-5-3-6-10-21)37-28-16-24(18-32)14-26(34-2)30(28)36-20-22-11-7-4-8-12-22/h3-18H,19-20H2,1-2H3.
What are the key properties of 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde?
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde has a molecular weight of 498.53 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 102236097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).