[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate

C19H25NO6 — CID 146374359

IUPAC[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(CCCCCOC(=O)NC)cc(OC(O)C=C)c1
InChIInChI=1S/C19H25NO6/c1-4-17(21)25-15-11-14(12-16(13-15)26-18(22)5-2)9-7-6-8-10-24-19(23)20-3/h4-5,11-13,17,21H,1-2,6-10H2,3H3,(H,20,23)
InChIKeyPGWDTAOVZBZDON-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.73
Rot. Bonds11

About [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate

[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate (PubChem CID 146374359) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate
PubChem CID146374359
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(CCCCCOC(=O)NC)cc(OC(O)C=C)c1
InChIInChI=1S/C19H25NO6/c1-4-17(21)25-15-11-14(12-16(13-15)26-18(22)5-2)9-7-6-8-10-24-19(23)20-3/h4-5,11-13,17,21H,1-2,6-10H2,3H3,(H,20,23)
InChIKeyPGWDTAOVZBZDON-UHFFFAOYSA-N
XLogP2.73
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(1-hydroxyprop-2-enoxy)-5-prop-2-enoyloxyphenyl] (E)-3-[3,5-di(prop-2-enoyloxy)phenyl]but-2-enoate
CID 130281799
[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate
CID 126515036
5-(methylcarbamoyloxy)pentyl N-methylcarbamate
CID 59800394
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]propyl 3-oxobutanoate
CID 167697923
6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate
CID 158591215
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
5-hydroxypentyl N-methylcarbamate
CID 138694704
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate?
The IUPAC name of [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate (CID 146374359) is [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate.
What is the SMILES notation for [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate?
The canonical SMILES for [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate is C=CC(=O)Oc1cc(CCCCCOC(=O)NC)cc(OC(O)C=C)c1.
What is the InChIKey of [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate?
The InChIKey is PGWDTAOVZBZDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-4-17(21)25-15-11-14(12-16(13-15)26-18(22)5-2)9-7-6-8-10-24-19(23)20-3/h4-5,11-13,17,21H,1-2,6-10H2,3H3,(H,20,23).
What are the key properties of [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate?
[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate has a molecular weight of 363.41 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate is sourced from PubChem (CID 146374359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).