(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid

C30H26ClNO6 — CID 155119669

IUPAC(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1)C(=O)N1CC(c2ccccc2)C[C@H](C(=O)O)C1
InChIInChI=1S/C30H26ClNO6/c1-18(29(34)32-16-20(13-21(17-32)30(35)36)19-7-3-2-4-8-19)37-22-11-12-24-25(15-28(33)38-27(24)14-22)23-9-5-6-10-26(23)31/h2-12,14-15,18,20-21H,13,16-17H2,1H3,(H,35,36)/t18-,20?,21+/m1/s1
InChIKeyDJIPPERODAFLLJ-IZWFHCBGSA-N
MW531.99 g/mol
LogP5.60
Rot. Bonds6

About (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid

(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid (PubChem CID 155119669) has the molecular formula C30H26ClNO6 and a molecular weight of 531.99 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
PubChem CID155119669
Molecular FormulaC30H26ClNO6
Molecular Weight531.99 g/mol
Exact Mass531.14
IUPAC Name(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1)C(=O)N1CC(c2ccccc2)C[C@H](C(=O)O)C1
InChIInChI=1S/C30H26ClNO6/c1-18(29(34)32-16-20(13-21(17-32)30(35)36)19-7-3-2-4-8-19)37-22-11-12-24-25(15-28(33)38-27(24)14-22)23-9-5-6-10-26(23)31/h2-12,14-15,18,20-21H,13,16-17H2,1H3,(H,35,36)/t18-,20?,21+/m1/s1
InChIKeyDJIPPERODAFLLJ-IZWFHCBGSA-N
XLogP5.60
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.99
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 174138415
4-(2-chloro-3-fluorophenyl)-7-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxychromen-2-one
CID 142547510
methyl (3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate;(3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 175817141
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
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 (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid (CID 155119669) is (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid is C[C@@H](Oc1ccc2c(-c3ccccc3Cl)cc(=O)oc2c1)C(=O)N1CC(c2ccccc2)C[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid?
The InChIKey is DJIPPERODAFLLJ-IZWFHCBGSA-N. The full InChI is InChI=1S/C30H26ClNO6/c1-18(29(34)32-16-20(13-21(17-32)30(35)36)19-7-3-2-4-8-19)37-22-11-12-24-25(15-28(33)38-27(24)14-22)23-9-5-6-10-26(23)31/h2-12,14-15,18,20-21H,13,16-17H2,1H3,(H,35,36)/t18-,20?,21+/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid?
(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid has a molecular weight of 531.99 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 155119669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).