[4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone

C37H32N2O2 — CID 123613096

IUPAC[4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone
SMILESCCN(CCc1ccc(C(=O)c2ccc(C=Cc3ccncc3)cc2)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H32N2O2/c1-2-39(35-20-18-34(19-21-35)36(40)31-6-4-3-5-7-31)27-24-29-12-16-33(17-13-29)37(41)32-14-10-28(11-15-32)8-9-30-22-25-38-26-23-30/h3-23,25-26H,2,24,27H2,1H3
InChIKeyIVQJINKYDUYGIE-UHFFFAOYSA-N
MW536.68 g/mol
LogP7.78
Rot. Bonds11

About [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone

[4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone (PubChem CID 123613096) has the molecular formula C37H32N2O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone
PubChem CID123613096
Molecular FormulaC37H32N2O2
Molecular Weight536.68 g/mol
Exact Mass536.25
IUPAC Name[4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone
SMILESCCN(CCc1ccc(C(=O)c2ccc(C=Cc3ccncc3)cc2)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C37H32N2O2/c1-2-39(35-20-18-34(19-21-35)36(40)31-6-4-3-5-7-31)27-24-29-12-16-33(17-13-29)37(41)32-14-10-28(11-15-32)8-9-30-22-25-38-26-23-30/h3-23,25-26H,2,24,27H2,1H3
InChIKeyIVQJINKYDUYGIE-UHFFFAOYSA-N
XLogP7.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone?
The IUPAC name of [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone (CID 123613096) is [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone is CCN(CCc1ccc(C(=O)c2ccc(C=Cc3ccncc3)cc2)cc1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone?
The InChIKey is IVQJINKYDUYGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O2/c1-2-39(35-20-18-34(19-21-35)36(40)31-6-4-3-5-7-31)27-24-29-12-16-33(17-13-29)37(41)32-14-10-28(11-15-32)8-9-30-22-25-38-26-23-30/h3-23,25-26H,2,24,27H2,1H3.
What are the key properties of [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone?
[4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone has a molecular weight of 536.68 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl-[2-[4-[4-(2-pyridin-4-ylethenyl)benzoyl]phenyl]ethyl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 123613096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).