methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate

C34H27N3O2 — CID 24814387

IUPACmethyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(/C=C/c3ccncc3)cc2)c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C34H27N3O2/c1-39-34(38)30-10-16-33(17-11-30)37(31-12-6-26(7-13-31)2-4-28-18-22-35-23-19-28)32-14-8-27(9-15-32)3-5-29-20-24-36-25-21-29/h2-25H,1H3/b4-2+,5-3+
InChIKeyJOUKHXLZDJGDGH-ZUVMSYQZSA-N
MW509.61 g/mol
LogP8.07
Rot. Bonds8

About methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate

methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate (PubChem CID 24814387) has the molecular formula C34H27N3O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate
PubChem CID24814387
Molecular FormulaC34H27N3O2
Molecular Weight509.61 g/mol
Exact Mass509.21
IUPAC Namemethyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate
SMILESCOC(=O)c1ccc(N(c2ccc(/C=C/c3ccncc3)cc2)c2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C34H27N3O2/c1-39-34(38)30-10-16-33(17-11-30)37(31-12-6-26(7-13-31)2-4-28-18-22-35-23-19-28)32-14-8-27(9-15-32)3-5-29-20-24-36-25-21-29/h2-25H,1H3/b4-2+,5-3+
InChIKeyJOUKHXLZDJGDGH-ZUVMSYQZSA-N
XLogP8.07
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate with MolForge

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
CID 155479516
dimethyl 4-[(E)-2-[4-[4-[(E)-2-[2,6-bis(methoxycarbonyl)-4-pyridinyl]ethenyl]-N-[4-[(E)-2-[2,6-bis(methoxycarbonyl)-4-pyridinyl]ethenyl]phenyl]anilino]phenyl]ethenyl]pyridine-2,6-dicarboxylate
CID 53486705
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-(N-(4-methoxycarbonylphenyl)-4-methylanilino)benzoate
CID 102198007
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
dichloroplatinum;bis(methyl pyridine-4-carboxylate)
CID 4684281
methyl 4-but-1-enylbenzoate
CID 69135322
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)benzoate
CID 134274011
N,N-dimethyl-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 130185155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate?
The IUPAC name of methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate (CID 24814387) is methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate.
What is the SMILES notation for methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate?
The canonical SMILES for methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate is COC(=O)c1ccc(N(c2ccc(/C=C/c3ccncc3)cc2)c2ccc(/C=C/c3ccncc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate?
The InChIKey is JOUKHXLZDJGDGH-ZUVMSYQZSA-N. The full InChI is InChI=1S/C34H27N3O2/c1-39-34(38)30-10-16-33(17-11-30)37(31-12-6-26(7-13-31)2-4-28-18-22-35-23-19-28)32-14-8-27(9-15-32)3-5-29-20-24-36-25-21-29/h2-25H,1H3/b4-2+,5-3+.
What are the key properties of methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate?
methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate has a molecular weight of 509.61 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(E)-2-pyridin-4-ylethenyl]-N-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]anilino]benzoate is sourced from PubChem (CID 24814387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).