1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone

C25H26O4 — CID 174765956

IUPAC1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone
SMILESCCOC1(OCC)C(C(=O)Cc2ccccc2)=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C25H26O4/c1-3-28-25(29-4-2)21(23(26)18-19-12-7-5-8-13-19)16-11-17-22(25)24(27)20-14-9-6-10-15-20/h5-17,22H,3-4,18H2,1-2H3
InChIKeyPXQAKVVKJYBEMW-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.56
Rot. Bonds9

About 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone

1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone (PubChem CID 174765956) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone
PubChem CID174765956
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone
SMILESCCOC1(OCC)C(C(=O)Cc2ccccc2)=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C25H26O4/c1-3-28-25(29-4-2)21(23(26)18-19-12-7-5-8-13-19)16-11-17-22(25)24(27)20-14-9-6-10-15-20/h5-17,22H,3-4,18H2,1-2H3
InChIKeyPXQAKVVKJYBEMW-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6-hydroxy-6-phenylmethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 22395583
(4,4-diethoxy-2-hydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19779984
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
(2,2-diethoxy-4-phenylcyclobutyl)-phenylmethanone
CID 86055270
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
(4-ethoxy-6,6-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 67766538
1,2-diphenylethanone;diphenylmethanone
CID 141067729
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
6-(3-carboxybenzoyl)cyclohexa-2,4-diene-1,1,2-tricarboxylic acid
CID 68637980
ethyl 2-phenylacetate
CID 7590
phenyl-(4,6,6-trihydroxy-4-octoxycyclohex-2-en-1-yl)methanone
CID 23069385
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone?
The IUPAC name of 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone (CID 174765956) is 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone is CCOC1(OCC)C(C(=O)Cc2ccccc2)=CC=CC1C(=O)c1ccccc1.
What is the InChIKey of 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone?
The InChIKey is PXQAKVVKJYBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c1-3-28-25(29-4-2)21(23(26)18-19-12-7-5-8-13-19)16-11-17-22(25)24(27)20-14-9-6-10-15-20/h5-17,22H,3-4,18H2,1-2H3.
What are the key properties of 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone?
1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone has a molecular weight of 390.48 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzoyl-6,6-diethoxycyclohexa-1,3-dien-1-yl)-2-phenylethanone is sourced from PubChem (CID 174765956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).