7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one

C23H24ClNO3 — CID 155532205

IUPAC7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC3CCN(Cc4cccc(Cl)c4)CC3)cc2oc1=O
InChIInChI=1S/C23H24ClNO3/c1-15-16(2)23(26)28-22-13-20(6-7-21(15)22)27-19-8-10-25(11-9-19)14-17-4-3-5-18(24)12-17/h3-7,12-13,19H,8-11,14H2,1-2H3
InChIKeyHWTRGPWDQGKEJX-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.11
Rot. Bonds4

About 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one

7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one (PubChem CID 155532205) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one
PubChem CID155532205
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OC3CCN(Cc4cccc(Cl)c4)CC3)cc2oc1=O
InChIInChI=1S/C23H24ClNO3/c1-15-16(2)23(26)28-22-13-20(6-7-21(15)22)27-19-8-10-25(11-9-19)14-17-4-3-5-18(24)12-17/h3-7,12-13,19H,8-11,14H2,1-2H3
InChIKeyHWTRGPWDQGKEJX-UHFFFAOYSA-N
XLogP5.11
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.11
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

7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one
CID 155531445
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155550151
7-[[1-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155521356
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
3-[7-[(3-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 1295423
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9092800
4-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 106838072
4-[1-[(3-chlorophenyl)methyl]azetidin-3-yl]oxypyridine
CID 163353082
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one (CID 155532205) is 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OC3CCN(Cc4cccc(Cl)c4)CC3)cc2oc1=O.
What is the InChIKey of 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one?
The InChIKey is HWTRGPWDQGKEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-15-16(2)23(26)28-22-13-20(6-7-21(15)22)27-19-8-10-25(11-9-19)14-17-4-3-5-18(24)12-17/h3-7,12-13,19H,8-11,14H2,1-2H3.
What are the key properties of 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one?
7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one has a molecular weight of 397.90 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155532205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).