(2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone

C31H25NO2 — CID 155678395

IUPAC(2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone
SMILESO=C(/C=C1\C=Cc2ccc(OCc3ccccc3)cc2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H25NO2/c33-31(27-14-8-3-9-15-27)20-28-18-16-26-17-19-29(34-23-25-12-6-2-7-13-25)21-30(26)32(28)22-24-10-4-1-5-11-24/h1-21H,22-23H2/b28-20+
InChIKeyFBTQGHVIVIESAV-VFCFBJKWSA-N
MW443.55 g/mol
LogP7.07
Rot. Bonds7

About (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone

(2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone (PubChem CID 155678395) has the molecular formula C31H25NO2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone
PubChem CID155678395
Molecular FormulaC31H25NO2
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Name(2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone
SMILESO=C(/C=C1\C=Cc2ccc(OCc3ccccc3)cc2N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H25NO2/c33-31(27-14-8-3-9-15-27)20-28-18-16-26-17-19-29(34-23-25-12-6-2-7-13-25)21-30(26)32(28)22-24-10-4-1-5-11-24/h1-21H,22-23H2/b28-20+
InChIKeyFBTQGHVIVIESAV-VFCFBJKWSA-N
XLogP7.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 51050714
4-phenylmethoxybenzoic acid
CID 68896574
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
10-benzyl-5,5-dimethyl-3,7-bis(phenylmethoxy)phenothiazine
CID 166715740
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
4-phenylmethoxybenzoyl fluoride
CID 154719359
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
2-carboxy-5-phenylmethoxyphenolate
CID 86309199

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone?
The IUPAC name of (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone (CID 155678395) is (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone.
What is the SMILES notation for (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone?
The canonical SMILES for (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone is O=C(/C=C1\C=Cc2ccc(OCc3ccccc3)cc2N1Cc1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone?
The InChIKey is FBTQGHVIVIESAV-VFCFBJKWSA-N. The full InChI is InChI=1S/C31H25NO2/c33-31(27-14-8-3-9-15-27)20-28-18-16-26-17-19-29(34-23-25-12-6-2-7-13-25)21-30(26)32(28)22-24-10-4-1-5-11-24/h1-21H,22-23H2/b28-20+.
What are the key properties of (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone?
(2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone has a molecular weight of 443.55 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-benzyl-7-phenylmethoxyquinolin-2-ylidene)-1-phenylethanone is sourced from PubChem (CID 155678395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).