4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate

C26H24O4 — CID 123158017

IUPAC4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC#Cc1ccc2c(ccc3cc(OC(O)C(=C)C)ccc32)c1
InChIInChI=1S/C26H24O4/c1-17(2)25(27)29-14-6-5-7-19-8-12-23-20(15-19)9-10-21-16-22(11-13-24(21)23)30-26(28)18(3)4/h8-13,15-16,26,28H,1,3,6,14H2,2,4H3
InChIKeyVAZUCIFAXYPILQ-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.13
Rot. Bonds6

About 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate

4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate (PubChem CID 123158017) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate
PubChem CID123158017
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC#Cc1ccc2c(ccc3cc(OC(O)C(=C)C)ccc32)c1
InChIInChI=1S/C26H24O4/c1-17(2)25(27)29-14-6-5-7-19-8-12-23-20(15-19)9-10-21-16-22(11-13-24(21)23)30-26(28)18(3)4/h8-13,15-16,26,28H,1,3,6,14H2,2,4H3
InChIKeyVAZUCIFAXYPILQ-UHFFFAOYSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.13
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-phenanthren-2-ylprop-2-ynyl 2-methylprop-2-enoate
CID 123764756
[4-[2-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]ethynyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 163941660
2-[4-[3-(1-hydroxy-2-methylprop-2-enoxy)-5-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]phenoxy]ethyl 2-methylpropanoate
CID 154932517
[6-[4-(5-methyl-4-oxohex-5-en-1-ynyl)phenyl]naphthalen-2-yl]oxymethyl 2-methylprop-2-enoate
CID 58471620
3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-ynyl 2,2-dimethylpropanoate
CID 123333199
[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 138567382
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
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl]methyl 2-methylprop-2-enoate
CID 88614619
2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
3-(6-propan-2-yloxynaphthalen-2-yl)prop-2-yn-1-amine
CID 54995869

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate?
The IUPAC name of 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate (CID 123158017) is 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC#Cc1ccc2c(ccc3cc(OC(O)C(=C)C)ccc32)c1.
What is the InChIKey of 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate?
The InChIKey is VAZUCIFAXYPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c1-17(2)25(27)29-14-6-5-7-19-8-12-23-20(15-19)9-10-21-16-22(11-13-24(21)23)30-26(28)18(3)4/h8-13,15-16,26,28H,1,3,6,14H2,2,4H3.
What are the key properties of 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate?
4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate has a molecular weight of 400.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-hydroxy-2-methylprop-2-enoxy)phenanthren-2-yl]but-3-ynyl 2-methylprop-2-enoate is sourced from PubChem (CID 123158017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).