4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C21H21F2NO3 — CID 134062843

IUPAC4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccc(OC(F)F)cc3)c2cc1C(C)C
InChIInChI=1S/C21H21F2NO3/c1-12(2)17-10-18-14(9-20(25)27-19(18)8-13(17)3)11-24-15-4-6-16(7-5-15)26-21(22)23/h4-10,12,21,24H,11H2,1-3H3
InChIKeyAWIXAUFDYNTSKF-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.44
Rot. Bonds6

About 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 134062843) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID134062843
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccc(OC(F)F)cc3)c2cc1C(C)C
InChIInChI=1S/C21H21F2NO3/c1-12(2)17-10-18-14(9-20(25)27-19(18)8-13(17)3)11-24-15-4-6-16(7-5-15)26-21(22)23/h4-10,12,21,24H,11H2,1-3H3
InChIKeyAWIXAUFDYNTSKF-UHFFFAOYSA-N
XLogP5.44
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 60538799
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
4-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27224868
7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
CID 51174545
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
4-[(4-methoxyanilino)methyl]-[1]benzofuro[3,2-g]chromen-2-one
CID 11610401
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 134062843) is 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CNc3ccc(OC(F)F)cc3)c2cc1C(C)C.
What is the InChIKey of 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is AWIXAUFDYNTSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-12(2)17-10-18-14(9-20(25)27-19(18)8-13(17)3)11-24-15-4-6-16(7-5-15)26-21(22)23/h4-10,12,21,24H,11H2,1-3H3.
What are the key properties of 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 373.40 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 134062843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).