[(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate

C30H32ClFN2O5 — CID 177124641

IUPAC[(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate
SMILESCCCC(=O)OCOC(=O)N(C(=O)[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H32ClFN2O5/c1-3-4-28(35)38-18-39-30(37)34(24-12-9-22(31)10-13-24)29(36)19(2)20-5-7-21(8-6-20)25-15-16-33-27-14-11-23(32)17-26(25)27/h9-17,19-21H,3-8,18H2,1-2H3/t19-,20?,21?/m1/s1
InChIKeyFEVASQQCHXFQMM-QNGMFEMESA-N
MW555.05 g/mol
LogP7.41
Rot. Bonds8

About [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate

[(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate (PubChem CID 177124641) has the molecular formula C30H32ClFN2O5 and a molecular weight of 555.05 g/mol. Its IUPAC name is [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate.

Molecular Properties

Compound Name[(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate
PubChem CID177124641
Molecular FormulaC30H32ClFN2O5
Molecular Weight555.05 g/mol
Exact Mass554.20
IUPAC Name[(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate
SMILESCCCC(=O)OCOC(=O)N(C(=O)[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C30H32ClFN2O5/c1-3-4-28(35)38-18-39-30(37)34(24-12-9-22(31)10-13-24)29(36)19(2)20-5-7-21(8-6-20)25-15-16-33-27-14-11-23(32)17-26(25)27/h9-17,19-21H,3-8,18H2,1-2H3/t19-,20?,21?/m1/s1
InChIKeyFEVASQQCHXFQMM-QNGMFEMESA-N
XLogP7.41
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-methoxy-N-methylpropanamide
CID 142752025
4-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]benzohydrazide
CID 162465060
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;ethane-1,2-disulfonic acid
CID 175788062
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentanamide
CID 137390907
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175788054
5-chloro-2-[2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoylamino]benzamide
CID 166746623
N-(2-amino-4,5-difluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 154634623
ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
CID 134203331
ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
CID 142471221
ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
CID 145448638
(4-methylphenyl) (3S)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butanoate
CID 146788588
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate?
The IUPAC name of [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate (CID 177124641) is [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate.
What is the SMILES notation for [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate?
The canonical SMILES for [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate is CCCC(=O)OCOC(=O)N(C(=O)[C@H](C)C1CCC(c2ccnc3ccc(F)cc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate?
The InChIKey is FEVASQQCHXFQMM-QNGMFEMESA-N. The full InChI is InChI=1S/C30H32ClFN2O5/c1-3-4-28(35)38-18-39-30(37)34(24-12-9-22(31)10-13-24)29(36)19(2)20-5-7-21(8-6-20)25-15-16-33-27-14-11-23(32)17-26(25)27/h9-17,19-21H,3-8,18H2,1-2H3/t19-,20?,21?/m1/s1.
What are the key properties of [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate?
[(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate has a molecular weight of 555.05 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoyl]carbamoyl]oxymethyl butanoate is sourced from PubChem (CID 177124641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).