4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde

C42H36N2O4 — CID 58205438

IUPAC4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde
SMILESCOc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C=O)cc4)c4ccc(C=O)c(C)c4)cc3)cc2)c2ccc(OC)c(C)c2)cc1
InChIInChI=1S/C42H36N2O4/c1-29-25-39(18-11-34(29)28-46)43(35-12-5-31(27-45)6-13-35)36-14-7-32(8-15-36)33-9-16-37(17-10-33)44(38-19-22-41(47-3)23-20-38)40-21-24-42(48-4)30(2)26-40/h5-28H,1-4H3
InChIKeyUBGVRJDANLGMSL-UHFFFAOYSA-N
MW632.76 g/mol
LogP10.55
Rot. Bonds11

About 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde

4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde (PubChem CID 58205438) has the molecular formula C42H36N2O4 and a molecular weight of 632.76 g/mol. Its IUPAC name is 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde
PubChem CID58205438
Molecular FormulaC42H36N2O4
Molecular Weight632.76 g/mol
Exact Mass632.27
IUPAC Name4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde
SMILESCOc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C=O)cc4)c4ccc(C=O)c(C)c4)cc3)cc2)c2ccc(OC)c(C)c2)cc1
InChIInChI=1S/C42H36N2O4/c1-29-25-39(18-11-34(29)28-46)43(35-12-5-31(27-45)6-13-35)36-14-7-32(8-15-36)33-9-16-37(17-10-33)44(38-19-22-41(47-3)23-20-38)40-21-24-42(48-4)30(2)26-40/h5-28H,1-4H3
InChIKeyUBGVRJDANLGMSL-UHFFFAOYSA-N
XLogP10.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde?
The IUPAC name of 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde (CID 58205438) is 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde?
The canonical SMILES for 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde is COc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C=O)cc4)c4ccc(C=O)c(C)c4)cc3)cc2)c2ccc(OC)c(C)c2)cc1.
What is the InChIKey of 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde?
The InChIKey is UBGVRJDANLGMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O4/c1-29-25-39(18-11-34(29)28-46)43(35-12-5-31(27-45)6-13-35)36-14-7-32(8-15-36)33-9-16-37(17-10-33)44(38-19-22-41(47-3)23-20-38)40-21-24-42(48-4)30(2)26-40/h5-28H,1-4H3.
What are the key properties of 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde?
4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde has a molecular weight of 632.76 g/mol, XLogP of 10.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-N-[4-[4-(4-methoxy-N-(4-methoxy-3-methylphenyl)anilino)phenyl]phenyl]anilino)-2-methylbenzaldehyde is sourced from PubChem (CID 58205438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).