methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate

C24H20ClFN2O6 — CID 175042590

IUPACmethyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)C(C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)CCN1
InChIInChI=1S/C24H20ClFN2O6/c1-33-24(32)20-11-28(7-6-27-20)23(31)18(12-29)13-2-4-16-17(10-22(30)34-21(16)8-13)15-5-3-14(26)9-19(15)25/h2-5,8-10,12,18,20,27H,6-7,11H2,1H3/t18?,20-/m1/s1
InChIKeyMZNQKEOAVYMJGB-ROPPNANJSA-N
MW486.88 g/mol
LogP2.51
Rot. Bonds5

About methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate

methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate (PubChem CID 175042590) has the molecular formula C24H20ClFN2O6 and a molecular weight of 486.88 g/mol. Its IUPAC name is methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate
PubChem CID175042590
Molecular FormulaC24H20ClFN2O6
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Namemethyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)C(C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)CCN1
InChIInChI=1S/C24H20ClFN2O6/c1-33-24(32)20-11-28(7-6-27-20)23(31)18(12-29)13-2-4-16-17(10-22(30)34-21(16)8-13)15-5-3-14(26)9-19(15)25/h2-5,8-10,12,18,20,27H,6-7,11H2,1H3/t18?,20-/m1/s1
InChIKeyMZNQKEOAVYMJGB-ROPPNANJSA-N
XLogP2.51
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate with MolForge

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Related Compounds

2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
CID 175040792
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
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
methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175046611
1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
CID 175046208
methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
CID 167498698
5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid
CID 175044948
N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
CID 138490855
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate (CID 175042590) is methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)C(C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)CCN1.
What is the InChIKey of methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate?
The InChIKey is MZNQKEOAVYMJGB-ROPPNANJSA-N. The full InChI is InChI=1S/C24H20ClFN2O6/c1-33-24(32)20-11-28(7-6-27-20)23(31)18(12-29)13-2-4-16-17(10-22(30)34-21(16)8-13)15-5-3-14(26)9-19(15)25/h2-5,8-10,12,18,20,27H,6-7,11H2,1H3/t18?,20-/m1/s1.
What are the key properties of methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate?
methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate has a molecular weight of 486.88 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate is sourced from PubChem (CID 175042590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).