methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate

C26H24ClNO6 — CID 175046611

IUPACmethyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccccc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C26H24ClNO6/c1-33-24(30)11-16-5-4-10-28(14-16)26(32)21(15-29)17-8-9-19-20(13-25(31)34-23(19)12-17)18-6-2-3-7-22(18)27/h2-3,6-9,12-13,15-16,21H,4-5,10-11,14H2,1H3/t16-,21+/m1/s1
InChIKeyZAHSVFJIQFYTFN-IERDGZPVSA-N
MW481.93 g/mol
LogP4.20
Rot. Bonds6

About methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate

methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate (PubChem CID 175046611) has the molecular formula C26H24ClNO6 and a molecular weight of 481.93 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
PubChem CID175046611
Molecular FormulaC26H24ClNO6
Molecular Weight481.93 g/mol
Exact Mass481.13
IUPAC Namemethyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccccc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C26H24ClNO6/c1-33-24(30)11-16-5-4-10-28(14-16)26(32)21(15-29)17-8-9-19-20(13-25(31)34-23(19)12-17)18-6-2-3-7-22(18)27/h2-3,6-9,12-13,15-16,21H,4-5,10-11,14H2,1H3/t16-,21+/m1/s1
InChIKeyZAHSVFJIQFYTFN-IERDGZPVSA-N
XLogP4.20
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
CID 175046208
heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175043345
propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175044957
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
CID 175040792
methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate
CID 175042590
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxy-N-(1-cyclopentylpropan-2-yl)propanamide
CID 155119674
ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490853
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate
CID 175039392
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate (CID 175046611) is methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate is COC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccccc4Cl)cc(=O)oc3c2)C1.
What is the InChIKey of methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
The InChIKey is ZAHSVFJIQFYTFN-IERDGZPVSA-N. The full InChI is InChI=1S/C26H24ClNO6/c1-33-24(30)11-16-5-4-10-28(14-16)26(32)21(15-29)17-8-9-19-20(13-25(31)34-23(19)12-17)18-6-2-3-7-22(18)27/h2-3,6-9,12-13,15-16,21H,4-5,10-11,14H2,1H3/t16-,21+/m1/s1.
What are the key properties of methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate has a molecular weight of 481.93 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 175046611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).