2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid

C24H19ClFNO6 — CID 175040792

IUPAC2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
SMILESO=CC(C(=O)N1CC[C@@H](CC(=O)O)C1)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C24H19ClFNO6/c25-20-9-15(26)2-4-16(20)18-10-23(31)33-21-8-14(1-3-17(18)21)19(12-28)24(32)27-6-5-13(11-27)7-22(29)30/h1-4,8-10,12-13,19H,5-7,11H2,(H,29,30)/t13-,19?/m0/s1
InChIKeyYIRVMKIWGQNXMC-YTJLLHSVSA-N
MW471.87 g/mol
LogP3.86
Rot. Bonds6

About 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid

2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 175040792) has the molecular formula C24H19ClFNO6 and a molecular weight of 471.87 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
PubChem CID175040792
Molecular FormulaC24H19ClFNO6
Molecular Weight471.87 g/mol
Exact Mass471.09
IUPAC Name2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
SMILESO=CC(C(=O)N1CC[C@@H](CC(=O)O)C1)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C24H19ClFNO6/c25-20-9-15(26)2-4-16(20)18-10-23(31)33-21-8-14(1-3-17(18)21)19(12-28)24(32)27-6-5-13(11-27)7-22(29)30/h1-4,8-10,12-13,19H,5-7,11H2,(H,29,30)/t13-,19?/m0/s1
InChIKeyYIRVMKIWGQNXMC-YTJLLHSVSA-N
XLogP3.86
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
CID 175046208
5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid
CID 175044948
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
CID 138490855
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid
CID 167499120

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid (CID 175040792) is 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid is O=CC(C(=O)N1CC[C@@H](CC(=O)O)C1)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1.
What is the InChIKey of 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is YIRVMKIWGQNXMC-YTJLLHSVSA-N. The full InChI is InChI=1S/C24H19ClFNO6/c25-20-9-15(26)2-4-16(20)18-10-23(31)33-21-8-14(1-3-17(18)21)19(12-28)24(32)27-6-5-13(11-27)7-22(29)30/h1-4,8-10,12-13,19H,5-7,11H2,(H,29,30)/t13-,19?/m0/s1.
What are the key properties of 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid?
2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 471.87 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 175040792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).