(2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one

C42H34O3 — CID 176830384

IUPAC(2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc3ccc(OCc4ccccc4)cc23)CCC/C1=C\c1cccc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C42H34O3/c43-42-36(24-34-16-7-14-32-20-22-38(26-40(32)34)44-28-30-10-3-1-4-11-30)18-9-19-37(42)25-35-17-8-15-33-21-23-39(27-41(33)35)45-29-31-12-5-2-6-13-31/h1-8,10-17,20-27H,9,18-19,28-29H2/b36-24+,37-25+
InChIKeyAFSUMUFTHZLLFK-QNNNQOJKSA-N
MW586.73 g/mol
LogP10.37
Rot. Bonds8

About (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one (PubChem CID 176830384) has the molecular formula C42H34O3 and a molecular weight of 586.73 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one
PubChem CID176830384
Molecular FormulaC42H34O3
Molecular Weight586.73 g/mol
Exact Mass586.25
IUPAC Name(2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc3ccc(OCc4ccccc4)cc23)CCC/C1=C\c1cccc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C42H34O3/c43-42-36(24-34-16-7-14-32-20-22-38(26-40(32)34)44-28-30-10-3-1-4-11-30)18-9-19-37(42)25-35-17-8-15-33-21-23-39(27-41(33)35)45-29-31-12-5-2-6-13-31/h1-8,10-17,20-27H,9,18-19,28-29H2/b36-24+,37-25+
InChIKeyAFSUMUFTHZLLFK-QNNNQOJKSA-N
XLogP10.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
2-(cyclobutylmethylidene)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
CID 170649253
N-(7-phenylmethoxynaphthalen-1-yl)acetamide
CID 91699937
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209
3-phenylmethoxy-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-one
CID 118324757
6-(4-phenylmethoxyphenoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 101422030
methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
CID 91160431
methyl 2-oxo-2-(7-phenylmethoxynaphthalen-1-yl)acetate
CID 67636313
(2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 23111685
4-methyl-6-phenylmethoxyquinoline-2-carbaldehyde
CID 82573841
6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 10778027

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one (CID 176830384) is (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one is O=C1/C(=C/c2cccc3ccc(OCc4ccccc4)cc23)CCC/C1=C\c1cccc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one?
The InChIKey is AFSUMUFTHZLLFK-QNNNQOJKSA-N. The full InChI is InChI=1S/C42H34O3/c43-42-36(24-34-16-7-14-32-20-22-38(26-40(32)34)44-28-30-10-3-1-4-11-30)18-9-19-37(42)25-35-17-8-15-33-21-23-39(27-41(33)35)45-29-31-12-5-2-6-13-31/h1-8,10-17,20-27H,9,18-19,28-29H2/b36-24+,37-25+.
What are the key properties of (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one has a molecular weight of 586.73 g/mol, XLogP of 10.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(7-phenylmethoxynaphthalen-1-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 176830384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).