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

C30H29ClFNO9 — CID 175044957

IUPACpropan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
SMILESCC(C)OC(=O)OCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C30H29ClFNO9/c1-17(2)41-30(38)40-16-39-27(35)10-18-4-3-9-33(14-18)29(37)24(15-34)19-5-7-22-23(13-28(36)42-26(22)11-19)21-8-6-20(32)12-25(21)31/h5-8,11-13,15,17-18,24H,3-4,9-10,14,16H2,1-2H3/t18-,24+/m1/s1
InChIKeyIUJXJNWEFQXKQU-KOSHJBKYSA-N
MW602.01 g/mol
LogP5.23
Rot. Bonds9

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

propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate (PubChem CID 175044957) has the molecular formula C30H29ClFNO9 and a molecular weight of 602.01 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
PubChem CID175044957
Molecular FormulaC30H29ClFNO9
Molecular Weight602.01 g/mol
Exact Mass601.15
IUPAC Namepropan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
SMILESCC(C)OC(=O)OCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1
InChIInChI=1S/C30H29ClFNO9/c1-17(2)41-30(38)40-16-39-27(35)10-18-4-3-9-33(14-18)29(37)24(15-34)19-5-7-22-23(13-28(36)42-26(22)11-19)21-8-6-20(32)12-25(21)31/h5-8,11-13,15,17-18,24H,3-4,9-10,14,16H2,1-2H3/t18-,24+/m1/s1
InChIKeyIUJXJNWEFQXKQU-KOSHJBKYSA-N
XLogP5.23
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.01
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'het-C-het_not_in_ring', '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
2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
CID 175040792
methyl 2-[(3R)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175046611
methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate
CID 175042590
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
CID 175046208
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
CID 138490855
2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
The IUPAC name of 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) is propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate.
What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
The canonical SMILES for propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate is CC(C)OC(=O)OCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1.
What is the InChIKey of propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
The InChIKey is IUJXJNWEFQXKQU-KOSHJBKYSA-N. The full InChI is InChI=1S/C30H29ClFNO9/c1-17(2)41-30(38)40-16-39-27(35)10-18-4-3-9-33(14-18)29(37)24(15-34)19-5-7-22-23(13-28(36)42-26(22)11-19)21-8-6-20(32)12-25(21)31/h5-8,11-13,15,17-18,24H,3-4,9-10,14,16H2,1-2H3/t18-,24+/m1/s1.
What are the key properties of propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?
propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate has a molecular weight of 602.01 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 175044957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).