1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

C33H32O5 — CID 139826690

IUPAC1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(OCc2ccccc2)ccc1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCC
InChIInChI=1S/C33H32O5/c1-3-35-32-21-28(37-23-25-11-7-5-8-12-25)17-15-27(32)16-20-31(34)30-19-18-29(22-33(30)36-4-2)38-24-26-13-9-6-10-14-26/h5-22H,3-4,23-24H2,1-2H3
InChIKeyRGNNJUZBQQRCEN-UHFFFAOYSA-N
MW508.61 g/mol
LogP7.54
Rot. Bonds13

About 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one

1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 139826690) has the molecular formula C33H32O5 and a molecular weight of 508.61 g/mol. Its IUPAC name is 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID139826690
Molecular FormulaC33H32O5
Molecular Weight508.61 g/mol
Exact Mass508.22
IUPAC Name1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(OCc2ccccc2)ccc1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCC
InChIInChI=1S/C33H32O5/c1-3-35-32-21-28(37-23-25-11-7-5-8-12-25)17-15-27(32)16-20-31(34)30-19-18-29(22-33(30)36-4-2)38-24-26-13-9-6-10-14-26/h5-22H,3-4,23-24H2,1-2H3
InChIKeyRGNNJUZBQQRCEN-UHFFFAOYSA-N
XLogP7.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(4-ethoxy-2-methoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826653
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
1-(2,4-dimethoxyphenyl)-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826677
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl (Z)-2-ethoxy-3-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 68616308

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 139826690) is 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is CCOc1cc(OCc2ccccc2)ccc1C=CC(=O)c1ccc(OCc2ccccc2)cc1OCC.
What is the InChIKey of 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is RGNNJUZBQQRCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O5/c1-3-35-32-21-28(37-23-25-11-7-5-8-12-25)17-15-27(32)16-20-31(34)30-19-18-29(22-33(30)36-4-2)38-24-26-13-9-6-10-14-26/h5-22H,3-4,23-24H2,1-2H3.
What are the key properties of 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 508.61 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139826690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).