5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde

C38H40O6 — CID 87529352

IUPAC5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde
SMILESCCc1cc(C(C)(C)c2cccc(C(C)(c3cc(C=O)c(O)c(CC)c3)c3cc(C=O)c(O)c(CC)c3)c2)cc(C=O)c1O
InChIInChI=1S/C38H40O6/c1-7-23-13-31(16-26(20-39)34(23)42)37(4,5)29-11-10-12-30(19-29)38(6,32-14-24(8-2)35(43)27(17-32)21-40)33-15-25(9-3)36(44)28(18-33)22-41/h10-22,42-44H,7-9H2,1-6H3
InChIKeyLRIJCYBCWSFTHQ-UHFFFAOYSA-N
MW592.73 g/mol
LogP7.61
Rot. Bonds11

About 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde

5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde (PubChem CID 87529352) has the molecular formula C38H40O6 and a molecular weight of 592.73 g/mol. Its IUPAC name is 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde
PubChem CID87529352
Molecular FormulaC38H40O6
Molecular Weight592.73 g/mol
Exact Mass592.28
IUPAC Name5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde
SMILESCCc1cc(C(C)(C)c2cccc(C(C)(c3cc(C=O)c(O)c(CC)c3)c3cc(C=O)c(O)c(CC)c3)c2)cc(C=O)c1O
InChIInChI=1S/C38H40O6/c1-7-23-13-31(16-26(20-39)34(23)42)37(4,5)29-11-10-12-30(19-29)38(6,32-14-24(8-2)35(43)27(17-32)21-40)33-15-25(9-3)36(44)28(18-33)22-41/h10-22,42-44H,7-9H2,1-6H3
InChIKeyLRIJCYBCWSFTHQ-UHFFFAOYSA-N
XLogP7.61
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde?
The IUPAC name of 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde (CID 87529352) is 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde is CCc1cc(C(C)(C)c2cccc(C(C)(c3cc(C=O)c(O)c(CC)c3)c3cc(C=O)c(O)c(CC)c3)c2)cc(C=O)c1O.
What is the InChIKey of 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde?
The InChIKey is LRIJCYBCWSFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O6/c1-7-23-13-31(16-26(20-39)34(23)42)37(4,5)29-11-10-12-30(19-29)38(6,32-14-24(8-2)35(43)27(17-32)21-40)33-15-25(9-3)36(44)28(18-33)22-41/h10-22,42-44H,7-9H2,1-6H3.
What are the key properties of 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde?
5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde has a molecular weight of 592.73 g/mol, XLogP of 7.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[1,1-bis(3-ethyl-5-formyl-4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]-3-ethyl-2-hydroxybenzaldehyde is sourced from PubChem (CID 87529352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).