2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one

C24H27NO6 — CID 110236920

IUPAC2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(C(=O)N2CCCC(C3CC(=O)c4ccccc4O3)C2)cc(OC)c1OC
InChIInChI=1S/C24H27NO6/c1-28-21-11-16(12-22(29-2)23(21)30-3)24(27)25-10-6-7-15(14-25)20-13-18(26)17-8-4-5-9-19(17)31-20/h4-5,8-9,11-12,15,20H,6-7,10,13-14H2,1-3H3
InChIKeyPHKVCCDZDCESJZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.60
Rot. Bonds5

About 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one

2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one (PubChem CID 110236920) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
PubChem CID110236920
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(C(=O)N2CCCC(C3CC(=O)c4ccccc4O3)C2)cc(OC)c1OC
InChIInChI=1S/C24H27NO6/c1-28-21-11-16(12-22(29-2)23(21)30-3)24(27)25-10-6-7-15(14-25)20-13-18(26)17-8-4-5-9-19(17)31-20/h4-5,8-9,11-12,15,20H,6-7,10,13-14H2,1-3H3
InChIKeyPHKVCCDZDCESJZ-UHFFFAOYSA-N
XLogP3.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(3R)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
CID 95855971
2-[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2,3-dihydrochromen-4-one
CID 110236924
3-fluoro-4-[3-(6-methoxy-4-oxo-2,3-dihydrochromen-2-yl)piperidine-1-carbonyl]benzamide
CID 110236981
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
[3-(methylamino)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 81469626
2-[2,6-dimethoxy-4-(3-methylpiperidine-1-carbonyl)phenoxy]acetamide
CID 51265105
2-[1-[5-ethyl-4-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
CID 110214936
[3-(1H-indol-2-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 113088321
[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121096569
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one (CID 110236920) is 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one is COc1cc(C(=O)N2CCCC(C3CC(=O)c4ccccc4O3)C2)cc(OC)c1OC.
What is the InChIKey of 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
The InChIKey is PHKVCCDZDCESJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-28-21-11-16(12-22(29-2)23(21)30-3)24(27)25-10-6-7-15(14-25)20-13-18(26)17-8-4-5-9-19(17)31-20/h4-5,8-9,11-12,15,20H,6-7,10,13-14H2,1-3H3.
What are the key properties of 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one?
2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one has a molecular weight of 425.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 110236920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).