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

C24H26ClNO3 — CID 155550151

IUPAC7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(Cc4ccc(Cl)cc4)CC3)cc2oc1=O
InChIInChI=1S/C24H26ClNO3/c1-16-17(2)24(27)29-23-13-21(7-8-22(16)23)28-15-19-9-11-26(12-10-19)14-18-3-5-20(25)6-4-18/h3-8,13,19H,9-12,14-15H2,1-2H3
InChIKeyASIQZNFJHMDGEK-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.35
Rot. Bonds5

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

7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 155550151) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID155550151
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCC3CCN(Cc4ccc(Cl)cc4)CC3)cc2oc1=O
InChIInChI=1S/C24H26ClNO3/c1-16-17(2)24(27)29-23-13-21(7-8-22(16)23)28-15-19-9-11-26(12-10-19)14-18-3-5-20(25)6-4-18/h3-8,13,19H,9-12,14-15H2,1-2H3
InChIKeyASIQZNFJHMDGEK-UHFFFAOYSA-N
XLogP5.35
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.35
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-[[3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155521356
7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155561583
3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
CID 155546201
7-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]oxy-3,4-dimethylchromen-2-one
CID 155532205
3-(bromomethyl)-7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 88671369
3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068220
7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
N-[[1-[[4-(cyclopropylmethoxy)phenyl]methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120842554
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
CID 54710800

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one (CID 155550151) is 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCC3CCN(Cc4ccc(Cl)cc4)CC3)cc2oc1=O.
What is the InChIKey of 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is ASIQZNFJHMDGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-16-17(2)24(27)29-23-13-21(7-8-22(16)23)28-15-19-9-11-26(12-10-19)14-18-3-5-20(25)6-4-18/h3-8,13,19H,9-12,14-15H2,1-2H3.
What are the key properties of 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 411.93 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155550151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).