methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate

C25H21ClN2O5 — CID 1472341

IUPACmethyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H21ClN2O5/c1-32-24(30)22(28-15-17-4-2-3-5-21(17)23(28)29)14-16-6-12-20(13-7-16)33-25(31)27-19-10-8-18(26)9-11-19/h2-13,22H,14-15H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyRHDAFDBUNNGYTR-QFIPXVFZSA-N
MW464.91 g/mol
LogP4.69
Rot. Bonds6

About methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate

methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 1472341) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID1472341
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Namemethyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C25H21ClN2O5/c1-32-24(30)22(28-15-17-4-2-3-5-21(17)23(28)29)14-16-6-12-20(13-7-16)33-25(31)27-19-10-8-18(26)9-11-19/h2-13,22H,14-15H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyRHDAFDBUNNGYTR-QFIPXVFZSA-N
XLogP4.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 3440208
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate
CID 123192401
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
N-[2-(4-chlorophenyl)ethyl]-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905716
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277875
2-(3-oxo-1H-isoindol-2-yl)-N-(3-phenoxyphenyl)-3-phenylpropanamide
CID 56933248
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688600
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688621
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate (CID 1472341) is methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)[C@H](Cc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is RHDAFDBUNNGYTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-32-24(30)22(28-15-17-4-2-3-5-21(17)23(28)29)14-16-6-12-20(13-7-16)33-25(31)27-19-10-8-18(26)9-11-19/h2-13,22H,14-15H2,1H3,(H,27,31)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 464.91 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 1472341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).