4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde

C37H35NO3 — CID 168953005

IUPAC4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde
SMILESCC(C)Oc1ccc(-c2ccc(N(c3ccc(C=O)cc3)c3ccc(-c4ccc(OC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H35NO3/c1-26(2)40-36-21-11-31(12-22-36)29-7-17-34(18-8-29)38(33-15-5-28(25-39)6-16-33)35-19-9-30(10-20-35)32-13-23-37(24-14-32)41-27(3)4/h5-27H,1-4H3
InChIKeyIAKWKWWTXKFRCU-UHFFFAOYSA-N
MW541.69 g/mol
LogP9.88
Rot. Bonds10

About 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde

4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde (PubChem CID 168953005) has the molecular formula C37H35NO3 and a molecular weight of 541.69 g/mol. Its IUPAC name is 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde.

Molecular Properties

Compound Name4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde
PubChem CID168953005
Molecular FormulaC37H35NO3
Molecular Weight541.69 g/mol
Exact Mass541.26
IUPAC Name4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde
SMILESCC(C)Oc1ccc(-c2ccc(N(c3ccc(C=O)cc3)c3ccc(-c4ccc(OC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H35NO3/c1-26(2)40-36-21-11-31(12-22-36)29-7-17-34(18-8-29)38(33-15-5-28(25-39)6-16-33)35-19-9-30(10-20-35)32-13-23-37(24-14-32)41-27(3)4/h5-27H,1-4H3
InChIKeyIAKWKWWTXKFRCU-UHFFFAOYSA-N
XLogP9.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde?
The IUPAC name of 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde (CID 168953005) is 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde.
What is the SMILES notation for 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde?
The canonical SMILES for 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde is CC(C)Oc1ccc(-c2ccc(N(c3ccc(C=O)cc3)c3ccc(-c4ccc(OC(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde?
The InChIKey is IAKWKWWTXKFRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO3/c1-26(2)40-36-21-11-31(12-22-36)29-7-17-34(18-8-29)38(33-15-5-28(25-39)6-16-33)35-19-9-30(10-20-35)32-13-23-37(24-14-32)41-27(3)4/h5-27H,1-4H3.
What are the key properties of 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde?
4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde has a molecular weight of 541.69 g/mol, XLogP of 9.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde is sourced from PubChem (CID 168953005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).