ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate

C28H31NO6 — CID 151223866

IUPACethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C28H31NO6/c1-4-33-26(30)14-20-9-7-13-29(17-20)28(32)19(3)34-21-11-12-23-24(16-27(31)35-25(23)15-21)22-10-6-5-8-18(22)2/h5-6,8,10-12,15-16,19-20H,4,7,9,13-14,17H2,1-3H3
InChIKeyNMVYMOPGESVEMV-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.73
Rot. Bonds7

About ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate

ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate (PubChem CID 151223866) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
PubChem CID151223866
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Nameethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
SMILESCCOC(=O)CC1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1
InChIInChI=1S/C28H31NO6/c1-4-33-26(30)14-20-9-7-13-29(17-20)28(32)19(3)34-21-11-12-23-24(16-27(31)35-25(23)15-21)22-10-6-5-8-18(22)2/h5-6,8,10-12,15-16,19-20H,4,7,9,13-14,17H2,1-3H3
InChIKeyNMVYMOPGESVEMV-UHFFFAOYSA-N
XLogP4.73
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.73
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

ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490853
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490753
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
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 (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490815
2-[(3R)-1-[2-[2-methyl-4-(2-methylphenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 155127350
(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
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 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate (CID 151223866) is ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate is CCOC(=O)CC1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccccc4C)cc(=O)oc3c2)C1.
What is the InChIKey of ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The InChIKey is NMVYMOPGESVEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-4-33-26(30)14-20-9-7-13-29(17-20)28(32)19(3)34-21-11-12-23-24(16-27(31)35-25(23)15-21)22-10-6-5-8-18(22)2/h5-6,8,10-12,15-16,19-20H,4,7,9,13-14,17H2,1-3H3.
What are the key properties of ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate has a molecular weight of 477.56 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 151223866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).