3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one

C22H23NO3 — CID 166512537

IUPAC3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
SMILESCC(C)N(c1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1)C(C)C
InChIInChI=1S/C22H23NO3/c1-14(2)23(15(3)4)18-11-10-17-12-19(22(25)26-20(17)13-18)21(24)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyKSCKCUZJIOGZKU-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.65
Rot. Bonds5

About 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one

3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one (PubChem CID 166512537) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one.

Molecular Properties

Compound Name3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
PubChem CID166512537
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
SMILESCC(C)N(c1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1)C(C)C
InChIInChI=1S/C22H23NO3/c1-14(2)23(15(3)4)18-11-10-17-12-19(22(25)26-20(17)13-18)21(24)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyKSCKCUZJIOGZKU-UHFFFAOYSA-N
XLogP4.65
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
3-benzoyl-9-methylfuro[2,3-h]chromen-2-one
CID 141465130
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
7-benzoyl-3-methoxychromen-2-one
CID 174796943
N-[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]benzamide
CID 5452614
3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride
CID 21217318
7-[methyl(naphthalen-2-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121297944
7-[methyl(naphthalen-1-ylmethyl)amino]-2-oxochromene-3-carboxylic acid
CID 121295088
7-[(2-fluorophenyl)methyl-methylamino]-2-oxochromene-3-carboxylic acid
CID 121295069

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one?
The IUPAC name of 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one (CID 166512537) is 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one.
What is the SMILES notation for 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one?
The canonical SMILES for 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one is CC(C)N(c1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1)C(C)C.
What is the InChIKey of 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one?
The InChIKey is KSCKCUZJIOGZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14(2)23(15(3)4)18-11-10-17-12-19(22(25)26-20(17)13-18)21(24)16-8-6-5-7-9-16/h5-15H,1-4H3.
What are the key properties of 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one?
3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one is sourced from PubChem (CID 166512537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).