(E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one

C28H18O2 — CID 167531312

IUPAC(E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one
SMILESC#CCOc1cccc(C(=O)/C=C/c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C28H18O2/c1-2-17-30-24-8-4-7-23(18-24)26(29)16-14-19-9-10-22-12-11-20-5-3-6-21-13-15-25(19)28(22)27(20)21/h1,3-16,18H,17H2/b16-14+
InChIKeyOETXLFHSHRSYNS-JQIJEIRASA-N
MW386.45 g/mol
LogP6.49
Rot. Bonds5

About (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one

(E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one (PubChem CID 167531312) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one
PubChem CID167531312
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name(E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one
SMILESC#CCOc1cccc(C(=O)/C=C/c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C28H18O2/c1-2-17-30-24-8-4-7-23(18-24)26(29)16-14-19-9-10-22-12-11-20-5-3-6-21-13-15-25(19)28(22)27(20)21/h1,3-16,18H,17H2/b16-14+
InChIKeyOETXLFHSHRSYNS-JQIJEIRASA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-morpholin-4-ylquinolin-3-yl)-1-(3-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 134811826
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
1-[(Z)-[2-prop-2-ynoxy-7-[4-[tris[4-[(9Z)-7-prop-2-ynoxy-9-(pyren-1-ylmethylidene)fluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]pyrene
CID 174261026
CID 175833725
CID 175833725
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
(E)-3-(3-prop-2-ynoxyphenyl)prop-2-enoyl chloride
CID 118892491
(E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 169487983
N-(2-hydroxyethyl)-3-prop-2-ynoxybenzamide
CID 154752881
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
2-pyren-1-yl-4,6-bis[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4-bis(prop-2-ynoxy)phenyl]-1,3,5-triazine;2,4,6-tris[2,4,6-tris(prop-2-ynoxy)phenyl]-1,3,5-triazine
CID 158876230
(E)-3-(1-benzofuran-2-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118909526
3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one (CID 167531312) is (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one is C#CCOc1cccc(C(=O)/C=C/c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one?
The InChIKey is OETXLFHSHRSYNS-JQIJEIRASA-N. The full InChI is InChI=1S/C28H18O2/c1-2-17-30-24-8-4-7-23(18-24)26(29)16-14-19-9-10-22-12-11-20-5-3-6-21-13-15-25(19)28(22)27(20)21/h1,3-16,18H,17H2/b16-14+.
What are the key properties of (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one?
(E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one has a molecular weight of 386.45 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-prop-2-ynoxyphenyl)-3-pyren-1-ylprop-2-en-1-one is sourced from PubChem (CID 167531312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).