propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate

C28H29ClFNO6 — CID 138490815

IUPACpropan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C28H29ClFNO6/c1-16(2)35-26(32)11-18-5-4-10-31(15-18)28(34)17(3)36-20-7-9-22-23(14-27(33)37-25(22)13-20)21-8-6-19(30)12-24(21)29/h6-9,12-14,16-18H,4-5,10-11,15H2,1-3H3/t17?,18-/m1/s1
InChIKeyLOVHAOFSPZJCML-QRWMCTBCSA-N
MW529.99 g/mol
LogP5.60
Rot. Bonds7

About propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate

propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate (PubChem CID 138490815) has the molecular formula C28H29ClFNO6 and a molecular weight of 529.99 g/mol. Its IUPAC name is propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
PubChem CID138490815
Molecular FormulaC28H29ClFNO6
Molecular Weight529.99 g/mol
Exact Mass529.17
IUPAC Namepropan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C28H29ClFNO6/c1-16(2)35-26(32)11-18-5-4-10-31(15-18)28(34)17(3)36-20-7-9-22-23(14-27(33)37-25(22)13-20)21-8-6-19(30)12-24(21)29/h6-9,12-14,16-18H,4-5,10-11,15H2,1-3H3/t17?,18-/m1/s1
InChIKeyLOVHAOFSPZJCML-QRWMCTBCSA-N
XLogP5.60
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.99
LogP ≤ 55.60
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-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
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
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
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
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
2-[(3R)-1-[2-[2-chloro-4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-N-methylacetamide
CID 155127257
ethyl 2-[(3R)-1-[2-[4-(3-methylthiophen-2-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 138490853
heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175043345
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate (CID 138490815) is propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate is CC(C)OC(=O)C[C@H]1CCCN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1.
What is the InChIKey of propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
The InChIKey is LOVHAOFSPZJCML-QRWMCTBCSA-N. The full InChI is InChI=1S/C28H29ClFNO6/c1-16(2)35-26(32)11-18-5-4-10-31(15-18)28(34)17(3)36-20-7-9-22-23(14-27(33)37-25(22)13-20)21-8-6-19(30)12-24(21)29/h6-9,12-14,16-18H,4-5,10-11,15H2,1-3H3/t17?,18-/m1/s1.
What are the key properties of propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate?
propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate has a molecular weight of 529.99 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 138490815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).