ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate

C22H24O4 — CID 172805564

IUPACethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate
SMILESCCOC(=O)C/C=C/C=C(c1cccc(OC)c1)c1cccc(OC)c1
InChIInChI=1S/C22H24O4/c1-4-26-22(23)14-6-5-13-21(17-9-7-11-19(15-17)24-2)18-10-8-12-20(16-18)25-3/h5-13,15-16H,4,14H2,1-3H3/b6-5+
InChIKeyRLOXTVZXKPAZRB-AATRIKPKSA-N
MW352.43 g/mol
LogP4.64
Rot. Bonds8

About ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate

ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate (PubChem CID 172805564) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate
PubChem CID172805564
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Nameethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate
SMILESCCOC(=O)C/C=C/C=C(c1cccc(OC)c1)c1cccc(OC)c1
InChIInChI=1S/C22H24O4/c1-4-26-22(23)14-6-5-13-21(17-9-7-11-19(15-17)24-2)18-10-8-12-20(16-18)25-3/h5-13,15-16H,4,14H2,1-3H3/b6-5+
InChIKeyRLOXTVZXKPAZRB-AATRIKPKSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-5-(3-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 88605067
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364
ethyl 4-(2-chloro-5-methoxyphenyl)but-3-enoate
CID 170795987
(2E,4Z)-5-(3-fluorophenyl)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 14347301
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559
ethyl 4-(4-methoxy-2,6-dimethylphenyl)but-3-enoate
CID 170796451
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
lithium 4-ethoxy-1-(3-methoxyphenyl)-3,4-dioxobut-1-en-1-olate
CID 67153516
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
CID 13276226

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate?
The IUPAC name of ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate (CID 172805564) is ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate.
What is the SMILES notation for ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate?
The canonical SMILES for ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate is CCOC(=O)C/C=C/C=C(c1cccc(OC)c1)c1cccc(OC)c1.
What is the InChIKey of ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate?
The InChIKey is RLOXTVZXKPAZRB-AATRIKPKSA-N. The full InChI is InChI=1S/C22H24O4/c1-4-26-22(23)14-6-5-13-21(17-9-7-11-19(15-17)24-2)18-10-8-12-20(16-18)25-3/h5-13,15-16H,4,14H2,1-3H3/b6-5+.
What are the key properties of ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate?
ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate has a molecular weight of 352.43 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-6,6-bis(3-methoxyphenyl)hexa-3,5-dienoate is sourced from PubChem (CID 172805564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).