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

C25H21ClN2O5 — CID 3440208

IUPACmethyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)C(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)
InChIKeyRHDAFDBUNNGYTR-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.69
Rot. Bonds6

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

methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 3440208) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID3440208
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Namemethyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
SMILESCOC(=O)C(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)
InChIKeyRHDAFDBUNNGYTR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate (CID 3440208) is methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate is COC(=O)C(Cc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is RHDAFDBUNNGYTR-UHFFFAOYSA-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).
What are the key properties of methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate?
methyl 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 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 3440208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).