[4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate

C24H24N2O5 — CID 2221764

IUPAC[4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C24H24N2O5/c1-2-21(27)31-18-11-8-15(9-12-18)22(28)25-16-10-13-19-20(14-16)24(30)26(23(19)29)17-6-4-3-5-7-17/h8-14,17H,2-7H2,1H3,(H,25,28)
InChIKeyCZSDLDVPBVTDPW-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.18
Rot. Bonds5

About [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate

[4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate (PubChem CID 2221764) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate
PubChem CID2221764
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C24H24N2O5/c1-2-21(27)31-18-11-8-15(9-12-18)22(28)25-16-10-13-19-20(14-16)24(30)26(23(19)29)17-6-4-3-5-7-17/h8-14,17H,2-7H2,1H3,(H,25,28)
InChIKeyCZSDLDVPBVTDPW-UHFFFAOYSA-N
XLogP4.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930967
2-cyclohexyl-N-[4-(difluoromethoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 8502606
N-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-2-ethoxybenzamide
CID 2233800
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-methylphenyl)urea
CID 108873895
N-[4-(2-amino-2-oxoethyl)phenyl]-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 39280369
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-[4-(diethylamino)phenyl]urea
CID 108874139
N-(4-cyanophenyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 26289841
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
CID 169358891
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-1-(2-hydroxyethyl)-1-methylurea
CID 108874094
(2R)-N-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-2-phenylbutanamide
CID 2233436

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate?
The IUPAC name of [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate (CID 2221764) is [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1.
What is the InChIKey of [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate?
The InChIKey is CZSDLDVPBVTDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-2-21(27)31-18-11-8-15(9-12-18)22(28)25-16-10-13-19-20(14-16)24(30)26(23(19)29)17-6-4-3-5-7-17/h8-14,17H,2-7H2,1H3,(H,25,28).
What are the key properties of [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate?
[4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate has a molecular weight of 420.47 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 2221764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).