[4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate

C19H22N2O5 — CID 57289547

IUPAC[4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
SMILESNC(=O)Nc1ccc(OC(=O)CCCC=CCC2=CC(O)CC2=O)cc1
InChIInChI=1S/C19H22N2O5/c20-19(25)21-14-7-9-16(10-8-14)26-18(24)6-4-2-1-3-5-13-11-15(22)12-17(13)23/h1,3,7-11,15,22H,2,4-6,12H2,(H3,20,21,25)
InChIKeyWOJTUAILJDPKJG-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.46
Rot. Bonds8

About [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate

[4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate (PubChem CID 57289547) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate.

Molecular Properties

Compound Name[4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
PubChem CID57289547
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
SMILESNC(=O)Nc1ccc(OC(=O)CCCC=CCC2=CC(O)CC2=O)cc1
InChIInChI=1S/C19H22N2O5/c20-19(25)21-14-7-9-16(10-8-14)26-18(24)6-4-2-1-3-5-13-11-15(22)12-17(13)23/h1,3,7-11,15,22H,2,4-6,12H2,(H3,20,21,25)
InChIKeyWOJTUAILJDPKJG-UHFFFAOYSA-N
XLogP2.46
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate
CID 134863248
methyl 7-(5-oxo-3-triethylsilyloxycyclopenten-1-yl)hept-5-enoate
CID 70700519
methyl 7-[(3S)-3-hydroxy-5-oxocyclopenten-1-yl]hept-4-enoate
CID 57100467
4-hydroxy-2-[6-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]hex-2-enyl]cyclopent-2-en-1-one
CID 57011139
(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate
CID 88753959
(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
CID 70377877
ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 54371984
[(Z)-6-[(3R)-5-oxo-3-trimethylsilyloxycyclopenten-1-yl]hex-4-enyl] trimethylsilylformate
CID 70573057
[4-(carbamoylamino)phenyl] N-methylcarbamate
CID 134123032
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium
CID 88754013
[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate
CID 68910088

Frequently Asked Questions

What is the IUPAC name of [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The IUPAC name of [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate (CID 57289547) is [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate.
What is the SMILES notation for [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The canonical SMILES for [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate is NC(=O)Nc1ccc(OC(=O)CCCC=CCC2=CC(O)CC2=O)cc1.
What is the InChIKey of [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The InChIKey is WOJTUAILJDPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c20-19(25)21-14-7-9-16(10-8-14)26-18(24)6-4-2-1-3-5-13-11-15(22)12-17(13)23/h1,3,7-11,15,22H,2,4-6,12H2,(H3,20,21,25).
What are the key properties of [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate?
[4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate has a molecular weight of 358.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamoylamino)phenyl] 7-(3-hydroxy-5-oxocyclopenten-1-yl)hept-5-enoate is sourced from PubChem (CID 57289547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).