2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid

C28H22O4 — CID 10764698

IUPAC2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid
SMILESC#C/C=C(\C#CC(OCOC)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C28H22O4/c1-3-12-22(25-17-10-11-18-26(25)27(29)30)19-20-28(32-21-31-2,23-13-6-4-7-14-23)24-15-8-5-9-16-24/h1,4-18H,21H2,2H3,(H,29,30)/b22-12+
InChIKeyIGOYRHOSJSSDMW-WSDLNYQXSA-N
MW422.48 g/mol
LogP4.97
Rot. Bonds7

About 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid

2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid (PubChem CID 10764698) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid
PubChem CID10764698
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid
SMILESC#C/C=C(\C#CC(OCOC)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)O
InChIInChI=1S/C28H22O4/c1-3-12-22(25-17-10-11-18-26(25)27(29)30)19-20-28(32-21-31-2,23-13-6-4-7-14-23)24-15-8-5-9-16-24/h1,4-18H,21H2,2H3,(H,29,30)/b22-12+
InChIKeyIGOYRHOSJSSDMW-WSDLNYQXSA-N
XLogP4.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 66717184
CID 66717184
[(2S)-2-(methoxymethoxy)but-3-yn-2-yl]benzene
CID 124584766
1-methoxypropane;phthalic acid
CID 174535712
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
methanediol;phthalic acid
CID 70525231
phthalic acid;propanal
CID 160555514
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-[(E)-1-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-7-hydroxyhept-3-en-1,5-diyn-3-yl]benzoic acid
CID 10575948
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione
CID 163212628
methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
CID 87833882
2-(1-hydroxy-2-oxo-1-phenylethyl)benzoic acid
CID 139999915

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid?
The IUPAC name of 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid (CID 10764698) is 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid.
What is the SMILES notation for 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid?
The canonical SMILES for 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid is C#C/C=C(\C#CC(OCOC)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid?
The InChIKey is IGOYRHOSJSSDMW-WSDLNYQXSA-N. The full InChI is InChI=1S/C28H22O4/c1-3-12-22(25-17-10-11-18-26(25)27(29)30)19-20-28(32-21-31-2,23-13-6-4-7-14-23)24-15-8-5-9-16-24/h1,4-18H,21H2,2H3,(H,29,30)/b22-12+.
What are the key properties of 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid?
2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-7-(methoxymethoxy)-7,7-diphenylhept-3-en-1,5-diyn-4-yl]benzoic acid is sourced from PubChem (CID 10764698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).