[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate

C24H24O4 — CID 126515036

IUPAC[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(ccc3cc(CCCCOC(O)C=C)ccc32)c1
InChIInChI=1S/C24H24O4/c1-3-23(25)27-14-6-5-7-17-8-12-21-18(15-17)9-10-19-16-20(11-13-22(19)21)28-24(26)4-2/h3-4,8-13,15-16,23,25H,1-2,5-7,14H2
InChIKeyQXHLWLMVXGYRQB-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.93
Rot. Bonds9

About [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate

[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate (PubChem CID 126515036) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate
PubChem CID126515036
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(ccc3cc(CCCCOC(O)C=C)ccc32)c1
InChIInChI=1S/C24H24O4/c1-3-23(25)27-14-6-5-7-17-8-12-21-18(15-17)9-10-19-16-20(11-13-22(19)21)28-24(26)4-2/h3-4,8-13,15-16,23,25H,1-2,5-7,14H2
InChIKeyQXHLWLMVXGYRQB-UHFFFAOYSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[7-(4-acetyloxybutyl)phenanthren-2-yl] 2-methylprop-2-enoate
CID 123250548
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[4-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]benzoyl]oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 134548222
[7-(1-hydroxyprop-2-enoxy)phenanthren-2-yl] acetate
CID 123606446
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2-methylprop-2-enoate;4-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]butyl 2-methylprop-2-enoate;3-[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]propyl 2-methylprop-2-enoate;9-[4-[4-[4-(9-prop-2-enoyloxynonoxy)phenyl]buta-1,3-diynyl]phenoxy]nonyl prop-2-enoate
CID 159289136
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
4-(7-propanoyloxyphenanthren-2-yl)butyl 2-methylprop-2-enoate
CID 123989055
[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 148817601
6-prop-2-enoyloxynaphthalene-2-carboxylic acid;hydrochloride
CID 66781745
(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate
CID 59866695
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
[3-(1-hydroxyprop-2-enoxy)-5-[5-(methylcarbamoyloxy)pentyl]phenyl] prop-2-enoate
CID 146374359

Frequently Asked Questions

What is the IUPAC name of [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate?
The IUPAC name of [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate (CID 126515036) is [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate.
What is the SMILES notation for [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate?
The canonical SMILES for [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate is C=CC(=O)Oc1ccc2c(ccc3cc(CCCCOC(O)C=C)ccc32)c1.
What is the InChIKey of [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate?
The InChIKey is QXHLWLMVXGYRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-3-23(25)27-14-6-5-7-17-8-12-21-18(15-17)9-10-19-16-20(11-13-22(19)21)28-24(26)4-2/h3-4,8-13,15-16,23,25H,1-2,5-7,14H2.
What are the key properties of [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate?
[7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(1-hydroxyprop-2-enoxy)butyl]phenanthren-2-yl] prop-2-enoate is sourced from PubChem (CID 126515036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).