(2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid

C37H34O8 — CID 87794830

IUPAC(2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid
SMILESCOC(=O)/C(=C(OC)\C(OC)=C(/C(=O)O)c1cc(C)ccc1C=Cc1ccccc1)c1ccccc1Oc1cccc(OC)c1
InChIInChI=1S/C37H34O8/c1-24-18-20-26(21-19-25-12-7-6-8-13-25)30(22-24)32(36(38)39)34(42-3)35(43-4)33(37(40)44-5)29-16-9-10-17-31(29)45-28-15-11-14-27(23-28)41-2/h6-23H,1-5H3,(H,38,39)/b21-19?,34-32+,35-33+
InChIKeyYDXJQEDEDAUYPD-OZBWSIFTSA-N
MW606.67 g/mol
LogP7.64
Rot. Bonds12

About (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid

(2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid (PubChem CID 87794830) has the molecular formula C37H34O8 and a molecular weight of 606.67 g/mol. Its IUPAC name is (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid
PubChem CID87794830
Molecular FormulaC37H34O8
Molecular Weight606.67 g/mol
Exact Mass606.23
IUPAC Name(2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid
SMILESCOC(=O)/C(=C(OC)\C(OC)=C(/C(=O)O)c1cc(C)ccc1C=Cc1ccccc1)c1ccccc1Oc1cccc(OC)c1
InChIInChI=1S/C37H34O8/c1-24-18-20-26(21-19-25-12-7-6-8-13-25)30(22-24)32(36(38)39)34(42-3)35(43-4)33(37(40)44-5)29-16-9-10-17-31(29)45-28-15-11-14-27(23-28)41-2/h6-23H,1-5H3,(H,38,39)/b21-19?,34-32+,35-33+
InChIKeyYDXJQEDEDAUYPD-OZBWSIFTSA-N
XLogP7.64
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid with MolForge

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Related Compounds

methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
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N-hydroxy-3-[2-(3-methoxyphenoxy)phenyl]prop-2-enamide
CID 78137677
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
2-(3-methylphenoxy)benzamide
CID 70968841
2-amino-N-(3-methoxyphenyl)-5-methylbenzamide
CID 55069541
methyl (E)-3-methoxy-2-[2-[3-(5-methylpyrimidin-2-yl)oxyphenoxy]phenyl]prop-2-enoate
CID 66620695
2-[2-(3-formylphenoxy)phenyl]-3-methoxyprop-2-enoic acid
CID 173342076
2-(3-formylphenoxy)benzoic acid
CID 87842152
methyl 4-methoxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 139796545

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid (CID 87794830) is (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid is COC(=O)/C(=C(OC)\C(OC)=C(/C(=O)O)c1cc(C)ccc1C=Cc1ccccc1)c1ccccc1Oc1cccc(OC)c1.
What is the InChIKey of (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid?
The InChIKey is YDXJQEDEDAUYPD-OZBWSIFTSA-N. The full InChI is InChI=1S/C37H34O8/c1-24-18-20-26(21-19-25-12-7-6-8-13-25)30(22-24)32(36(38)39)34(42-3)35(43-4)33(37(40)44-5)29-16-9-10-17-31(29)45-28-15-11-14-27(23-28)41-2/h6-23H,1-5H3,(H,38,39)/b21-19?,34-32+,35-33+.
What are the key properties of (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid?
(2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid has a molecular weight of 606.67 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3,4,6-trimethoxy-5-[2-(3-methoxyphenoxy)phenyl]-2-[5-methyl-2-(2-phenylethenyl)phenyl]-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 87794830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).