2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde

C28H23NO5 — CID 89497893

IUPAC2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde
SMILESCN(C)C(C=O)Oc1ccc(-c2c(C(=O)c3ccccc3)oc3cc4c(cc23)CC=CO4)cc1
InChIInChI=1S/C28H23NO5/c1-29(2)25(17-30)33-21-12-10-18(11-13-21)26-22-15-20-9-6-14-32-23(20)16-24(22)34-28(26)27(31)19-7-4-3-5-8-19/h3-8,10-17,25H,9H2,1-2H3
InChIKeyGJQXMVWADVREPX-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.24
Rot. Bonds7

About 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde

2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde (PubChem CID 89497893) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde.

Molecular Properties

Compound Name2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde
PubChem CID89497893
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde
SMILESCN(C)C(C=O)Oc1ccc(-c2c(C(=O)c3ccccc3)oc3cc4c(cc23)CC=CO4)cc1
InChIInChI=1S/C28H23NO5/c1-29(2)25(17-30)33-21-12-10-18(11-13-21)26-22-15-20-9-6-14-32-23(20)16-24(22)34-28(26)27(31)19-7-4-3-5-8-19/h3-8,10-17,25H,9H2,1-2H3
InChIKeyGJQXMVWADVREPX-UHFFFAOYSA-N
XLogP5.24
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(diethylamino)ethoxy]phenyl]-(3-phenyl-5H-furo[3,2-g]chromen-2-yl)methanone
CID 89497868
(4-chlorophenyl)-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-5H-furo[3,2-g]chromen-2-yl]methanone
CID 89497900
2-[4-(2-benzoyl-6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)phenoxy]-N,N-dimethylacetamide
CID 141231672
2-[4-(2-benzoyl-6,7-dihydro-5H-furo[3,2-g]chromen-3-yl)phenoxy]-N-phenylacetamide
CID 141231687
[3-[4-(dimethylamino)phenyl]-1-benzofuran-2-yl]-phenylmethanone
CID 57336949
N,N-dimethyl-2-[4-(3-phenyl-6,7-dihydro-5H-furo[3,2-g]chromene-2-carbonyl)phenoxy]acetamide
CID 141231712
phenyl-[3-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-yl]methanone
CID 57336948
(4-chlorophenyl)-[3-(4-methoxyphenyl)-1-benzofuran-2-yl]methanone
CID 10713712
[1-(4-methoxyphenyl)-8-phenylmethoxybenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 71485851
[4-[2-(diethylamino)ethoxy]phenyl]-[3-(4-methoxyphenyl)-6,7-dihydro-5H-furo[3,2-g]chromen-2-yl]methanone
CID 141231720
[3-[4-[4-[(E)-N-(1-hydroxyethoxy)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]-1-benzofuran-2-yl]-phenylmethanone
CID 166894147
N-(2-benzoyl-1-benzofuran-3-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 3446005

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde?
The IUPAC name of 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde (CID 89497893) is 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde.
What is the SMILES notation for 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde?
The canonical SMILES for 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde is CN(C)C(C=O)Oc1ccc(-c2c(C(=O)c3ccccc3)oc3cc4c(cc23)CC=CO4)cc1.
What is the InChIKey of 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde?
The InChIKey is GJQXMVWADVREPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-29(2)25(17-30)33-21-12-10-18(11-13-21)26-22-15-20-9-6-14-32-23(20)16-24(22)34-28(26)27(31)19-7-4-3-5-8-19/h3-8,10-17,25H,9H2,1-2H3.
What are the key properties of 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde?
2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde has a molecular weight of 453.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzoyl-5H-furo[3,2-g]chromen-3-yl)phenoxy]-2-(dimethylamino)acetaldehyde is sourced from PubChem (CID 89497893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).