ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate

C30H30O4 — CID 10115113

IUPACethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C/c2cc3ccccc3c3ccccc23)cc1)OCC
InChIInChI=1S/C30H30O4/c1-3-32-29(30(31)33-4-2)20-22-15-17-25(18-16-22)34-19-9-11-24-21-23-10-5-6-12-26(23)28-14-8-7-13-27(24)28/h5-18,21,29H,3-4,19-20H2,1-2H3/b11-9+
InChIKeyBXQGBOGGOJKDJG-PKNBQFBNSA-N
MW454.57 g/mol
LogP6.60
Rot. Bonds10

About ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate (PubChem CID 10115113) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
PubChem CID10115113
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Nameethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC/C=C/c2cc3ccccc3c3ccccc23)cc1)OCC
InChIInChI=1S/C30H30O4/c1-3-32-29(30(31)33-4-2)20-22-15-17-25(18-16-22)34-19-9-11-24-21-23-10-5-6-12-26(23)28-14-8-7-13-27(24)28/h5-18,21,29H,3-4,19-20H2,1-2H3/b11-9+
InChIKeyBXQGBOGGOJKDJG-PKNBQFBNSA-N
XLogP6.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate
CID 87999663
ethyl 2-(methoxymethyl)-3-[4-(3-phenanthren-9-ylprop-2-enoxy)phenyl]propanoate
CID 72502812
ethyl 3-[4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10135257
ethyl 3-[4-[(E)-3-[3,5-bis(2-phenylethynyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280973
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
ethyl (2S)-2-ethoxy-3-[4-[(Z)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 87841499
ethyl (2S)-3-[4-[5-[3-[5-[4-[(2S)-2,3-diethoxy-3-oxopropyl]phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoate
CID 90692017
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 3-[4-(2-fluoren-9-ylideneethoxy)phenyl]-2-propoxypropanoate
CID 23445763
ethyl 2-ethoxy-3-[4-[(E)-3-[4-(4-methoxyphenoxy)phenyl]but-2-enoxy]phenyl]propanoate
CID 10228222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate (CID 10115113) is ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OC/C=C/c2cc3ccccc3c3ccccc23)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?
The InChIKey is BXQGBOGGOJKDJG-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H30O4/c1-3-32-29(30(31)33-4-2)20-22-15-17-25(18-16-22)34-19-9-11-24-21-23-10-5-6-12-26(23)28-14-8-7-13-27(24)28/h5-18,21,29H,3-4,19-20H2,1-2H3/b11-9+.
What are the key properties of ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate has a molecular weight of 454.57 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[(E)-3-phenanthren-9-ylprop-2-enoxy]phenyl]propanoate is sourced from PubChem (CID 10115113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).