2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde

C35H36O5 — CID 58434372

IUPAC2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde
SMILESCOc1cccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4cccc(C)c4C=O)c(C)c3)cc2C)c1C=O
InChIInChI=1S/C35H36O5/c1-21-11-9-13-31(28(21)19-36)39-33-22(2)15-26(16-23(33)3)35(6,7)27-17-24(4)34(25(5)18-27)40-32-14-10-12-30(38-8)29(32)20-37/h9-20H,1-8H3
InChIKeyMTYTWPCTFWDQOT-UHFFFAOYSA-N
MW536.67 g/mol
LogP8.77
Rot. Bonds9

About 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde

2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde (PubChem CID 58434372) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde.

Molecular Properties

Compound Name2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde
PubChem CID58434372
Molecular FormulaC35H36O5
Molecular Weight536.67 g/mol
Exact Mass536.26
IUPAC Name2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde
SMILESCOc1cccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4cccc(C)c4C=O)c(C)c3)cc2C)c1C=O
InChIInChI=1S/C35H36O5/c1-21-11-9-13-31(28(21)19-36)39-33-22(2)15-26(16-23(33)3)35(6,7)27-17-24(4)34(25(5)18-27)40-32-14-10-12-30(38-8)29(32)20-37/h9-20H,1-8H3
InChIKeyMTYTWPCTFWDQOT-UHFFFAOYSA-N
XLogP8.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.77
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-(2-formylphenoxy)-6-methoxybenzaldehyde
CID 102334226
2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
CID 102134444
4-tert-butyl-2,6-dimethoxybenzaldehyde
CID 138453760
2,6-dimethylbenzaldehyde
CID 159545887
2-methyl-6-[4-methyl-2-(methylamino)phenoxy]benzaldehyde
CID 143189743
2-(dimethoxymethyl)-6-methoxybenzaldehyde
CID 10443088
2,6-dimethoxybenzaldehyde;4-hydroxybenzaldehyde
CID 159655150
2-fluoro-6-methylbenzaldehyde;methyl formate
CID 163291758
4-(2-fluoro-3-methoxyphenyl)-2,6-dimethylbenzaldehyde
CID 172876946
2-(hydroxymethyl)-2-methylpropane-1,3-diol;3-methoxyphthalaldehyde
CID 175477698
2-chloro-6-(2,3,6-trimethylphenoxy)benzaldehyde
CID 43167605
2-methoxy-3-(2-methylphenoxy)benzaldehyde
CID 13066662

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde?
The IUPAC name of 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde (CID 58434372) is 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde.
What is the SMILES notation for 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde?
The canonical SMILES for 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde is COc1cccc(Oc2c(C)cc(C(C)(C)c3cc(C)c(Oc4cccc(C)c4C=O)c(C)c3)cc2C)c1C=O.
What is the InChIKey of 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde?
The InChIKey is MTYTWPCTFWDQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O5/c1-21-11-9-13-31(28(21)19-36)39-33-22(2)15-26(16-23(33)3)35(6,7)27-17-24(4)34(25(5)18-27)40-32-14-10-12-30(38-8)29(32)20-37/h9-20H,1-8H3.
What are the key properties of 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde?
2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde has a molecular weight of 536.67 g/mol, XLogP of 8.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-formyl-3-methoxyphenoxy)-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-6-methylbenzaldehyde is sourced from PubChem (CID 58434372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).