ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate

C33H33NO6 — CID 155119661

IUPACethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccccc2)CN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C33H33NO6/c1-4-38-33(37)25-16-24(23-11-6-5-7-12-23)19-34(20-25)32(36)22(3)39-26-14-15-28-29(18-31(35)40-30(28)17-26)27-13-9-8-10-21(27)2/h5-15,17-18,22,24-25H,4,16,19-20H2,1-3H3/t22?,24?,25-/m0/s1
InChIKeyUHLNRHPJSOVPFS-DWJCEPTDSA-N
MW539.63 g/mol
LogP5.73
Rot. Bonds7

About ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate

ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate (PubChem CID 155119661) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
PubChem CID155119661
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Nameethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccccc2)CN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C33H33NO6/c1-4-38-33(37)25-16-24(23-11-6-5-7-12-23)19-34(20-25)32(36)22(3)39-26-14-15-28-29(18-31(35)40-30(28)17-26)27-13-9-8-10-21(27)2/h5-15,17-18,22,24-25H,4,16,19-20H2,1-3H3/t22?,24?,25-/m0/s1
InChIKeyUHLNRHPJSOVPFS-DWJCEPTDSA-N
XLogP5.73
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
CID 155119669
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
ethyl 1-[(2R)-2-[[4-(2-methylphenyl)-2-oxo-1H-quinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylate
CID 167498478
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate (CID 155119661) is ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CC(c2ccccc2)CN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate?
The InChIKey is UHLNRHPJSOVPFS-DWJCEPTDSA-N. The full InChI is InChI=1S/C33H33NO6/c1-4-38-33(37)25-16-24(23-11-6-5-7-12-23)19-34(20-25)32(36)22(3)39-26-14-15-28-29(18-31(35)40-30(28)17-26)27-13-9-8-10-21(27)2/h5-15,17-18,22,24-25H,4,16,19-20H2,1-3H3/t22?,24?,25-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate?
ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 155119661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).