4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one

C22H24ClNO4 — CID 7516697

IUPAC4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1cc(NCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c(OC)cc1Cl
InChIInChI=1S/C22H24ClNO4/c1-12(2)15-8-16-14(7-22(25)28-19(16)6-13(15)3)11-24-18-10-20(26-4)17(23)9-21(18)27-5/h6-10,12,24H,11H2,1-5H3
InChIKeyUSGGTSBVZZITQF-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.51
Rot. Bonds6

About 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 7516697) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID7516697
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCOc1cc(NCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c(OC)cc1Cl
InChIInChI=1S/C22H24ClNO4/c1-12(2)15-8-16-14(7-22(25)28-19(16)6-13(15)3)11-24-18-10-20(26-4)17(23)9-21(18)27-5/h6-10,12,24H,11H2,1-5H3
InChIKeyUSGGTSBVZZITQF-UHFFFAOYSA-N
XLogP5.51
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
4-[[4-(difluoromethoxy)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 134062843
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
CID 9347596
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
3-methoxy-4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzaldehyde
CID 35796035
4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 60536693
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 7516697) is 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one is COc1cc(NCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c(OC)cc1Cl.
What is the InChIKey of 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is USGGTSBVZZITQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-12(2)15-8-16-14(7-22(25)28-19(16)6-13(15)3)11-24-18-10-20(26-4)17(23)9-21(18)27-5/h6-10,12,24H,11H2,1-5H3.
What are the key properties of 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 401.89 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 7516697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).