2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde

C20H18O4 — CID 174608535

IUPAC2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde
SMILESCC(=O)C1(C(C)=O)Oc2ccccc2C(C=O)C1c1ccccc1
InChIInChI=1S/C20H18O4/c1-13(22)20(14(2)23)19(15-8-4-3-5-9-15)17(12-21)16-10-6-7-11-18(16)24-20/h3-12,17,19H,1-2H3
InChIKeyDBHZGEXIHKPGBF-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.06
Rot. Bonds4

About 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde

2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde (PubChem CID 174608535) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde.

Molecular Properties

Compound Name2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde
PubChem CID174608535
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde
SMILESCC(=O)C1(C(C)=O)Oc2ccccc2C(C=O)C1c1ccccc1
InChIInChI=1S/C20H18O4/c1-13(22)20(14(2)23)19(15-8-4-3-5-9-15)17(12-21)16-10-6-7-11-18(16)24-20/h3-12,17,19H,1-2H3
InChIKeyDBHZGEXIHKPGBF-UHFFFAOYSA-N
XLogP3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 9H-xanthene-9-carboxylate
CID 699662
3,4-dihydro-2H-1-benzopyran-3-one
CID 11137321
5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione
CID 739296
2-(2-methoxy-9H-xanthen-9-yl)-1,3-cyclohexanedione
CID 2950899
2-[2-(2-Methylphenoxy)acetyl]cyclohexane-1,3-dione
CID 137647201
5-[4-(3-Phenylpropoxy)phenyl]cyclohexane-1,3-dione
CID 52939318
5-[4-(2-Phenoxyethoxy)phenyl]cyclohexane-1,3-dione
CID 57400670
6H-Dibenzo(b,d)pyran-6-carboxylic acid, ethyl ester
CID 3068343
3,4-dihydro-2H-1-benzopyran-4-carbaldehyde
CID 18399749
ethyl (2S,3R)-4-methylidene-3-(2-methyl-2-phenylpropyl)-2,3-dihydrochromene-2-carboxylate
CID 11268140
ethyl (2S,3R)-3-cyclohexyl-4-methylidene-2,3-dihydrochromene-2-carboxylate
CID 11289590
ethyl (2S,3R)-3-(3-methylbutyl)-4-methylidene-2,3-dihydrochromene-2-carboxylate;ethyl (4E)-4-(4-methylpentylidene)-2,3-dihydrochromene-2-carboxylate
CID 16060115

Frequently Asked Questions

What is the IUPAC name of 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde?
The IUPAC name of 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde (CID 174608535) is 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde.
What is the SMILES notation for 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde?
The canonical SMILES for 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde is CC(=O)C1(C(C)=O)Oc2ccccc2C(C=O)C1c1ccccc1.
What is the InChIKey of 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde?
The InChIKey is DBHZGEXIHKPGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-13(22)20(14(2)23)19(15-8-4-3-5-9-15)17(12-21)16-10-6-7-11-18(16)24-20/h3-12,17,19H,1-2H3.
What are the key properties of 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde?
2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde has a molecular weight of 322.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diacetyl-3-phenyl-3,4-dihydrochromene-4-carbaldehyde is sourced from PubChem (CID 174608535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).