propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate

C24H30N2O7 — CID 118722020

IUPACpropan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate
SMILESCC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O
InChIInChI=1S/C24H30N2O7/c1-17(2)33-24(30)23-18(5-3-9-26-21(28)6-7-22(26)29)15-19(16-20(23)27)32-12-4-8-25-10-13-31-14-11-25/h3,5-7,15-17,27H,4,8-14H2,1-2H3/b5-3+
InChIKeyOFUZLVSBIDUXSY-HWKANZROSA-N
MW458.51 g/mol
LogP2.00
Rot. Bonds10

About propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate

propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate (PubChem CID 118722020) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate
PubChem CID118722020
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Namepropan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate
SMILESCC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O
InChIInChI=1S/C24H30N2O7/c1-17(2)33-24(30)23-18(5-3-9-26-21(28)6-7-22(26)29)15-19(16-20(23)27)32-12-4-8-25-10-13-31-14-11-25/h3,5-7,15-17,27H,4,8-14H2,1-2H3/b5-3+
InChIKeyOFUZLVSBIDUXSY-HWKANZROSA-N
XLogP2.00
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 2457356
2-(1-Piperidinyl)ethyl 2-hydroxy-4-propoxybenzoate
CID 23723184
Pochoxime C
CID 24898671
(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888689
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(2-morpholin-4-ylethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888692
N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
CID 46888722
(2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide
CID 16093996
Cruentaren A
CID 16091466
propan-2-yl 2-hydroxy-4-(3-morpholin-4-ylpropoxy)-6-[(E)-3-(prop-2-enoylamino)prop-1-enyl]benzoate
CID 118722007
propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-methoxybenzoate
CID 118722018
Propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-methoxybenzoate
CID 118722019
Propan-2-yl 2-[3-(2,5-dioxopyrrol-1-yl)propyl]-6-hydroxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 118722021

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate?
The IUPAC name of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate (CID 118722020) is propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate.
What is the SMILES notation for propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate?
The canonical SMILES for propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate is CC(C)OC(=O)c1c(O)cc(OCCCN2CCOCC2)cc1/C=C/CN1C(=O)C=CC1=O.
What is the InChIKey of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate?
The InChIKey is OFUZLVSBIDUXSY-HWKANZROSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-17(2)33-24(30)23-18(5-3-9-26-21(28)6-7-22(26)29)15-19(16-20(23)27)32-12-4-8-25-10-13-31-14-11-25/h3,5-7,15-17,27H,4,8-14H2,1-2H3/b5-3+.
What are the key properties of propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate?
propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate has a molecular weight of 458.51 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(E)-3-(2,5-dioxopyrrol-1-yl)prop-1-enyl]-6-hydroxy-4-(3-morpholin-4-ylpropoxy)benzoate is sourced from PubChem (CID 118722020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).