ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid

C52H48O6 — CID 158738327

IUPACethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESCCOC(=O)c1ccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)cc1.O=C(O)c1ccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)cc1
InChIInChI=1S/C27H26O3.C25H22O3/c1-2-29-27(28)22-17-15-21(16-18-22)23-12-8-13-24(23)25-11-6-7-14-26(25)30-19-20-9-4-3-5-10-20;26-25(27)20-15-13-19(14-16-20)21-10-6-11-22(21)23-9-4-5-12-24(23)28-17-18-7-2-1-3-8-18/h3-7,9-11,14-18H,2,8,12-13,19H2,1H3;1-5,7-9,12-16H,6,10-11,17H2,(H,26,27)
InChIKeyILYVIOQWFQUNFE-UHFFFAOYSA-N
MW768.95 g/mol
LogP12.60
Rot. Bonds13

About ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid

ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (PubChem CID 158738327) has the molecular formula C52H48O6 and a molecular weight of 768.95 g/mol. Its IUPAC name is ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
PubChem CID158738327
Molecular FormulaC52H48O6
Molecular Weight768.95 g/mol
Exact Mass768.35
IUPAC Nameethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
SMILESCCOC(=O)c1ccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)cc1.O=C(O)c1ccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)cc1
InChIInChI=1S/C27H26O3.C25H22O3/c1-2-29-27(28)22-17-15-21(16-18-22)23-12-8-13-24(23)25-11-6-7-14-26(25)30-19-20-9-4-3-5-10-20;26-25(27)20-15-13-19(14-16-20)21-10-6-11-22(21)23-9-4-5-12-24(23)28-17-18-7-2-1-3-8-18/h3-7,9-11,14-18H,2,8,12-13,19H2,1H3;1-5,7-9,12-16H,6,10-11,17H2,(H,26,27)
InChIKeyILYVIOQWFQUNFE-UHFFFAOYSA-N
XLogP12.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-(propanoylamino)benzoic acid
CID 10151398
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid
CID 91053902
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 4-[[2-(1H-imidazol-5-yl)phenoxy]methyl]benzoate
CID 67207597
ethyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 82312048
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
CID 141079399
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
ethyl 4-[(2-formylphenoxy)methyl]benzoate
CID 87464157
ethyl 3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]-5-(2-oxopyrrolidin-1-yl)benzoate
CID 90852947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The IUPAC name of ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid (CID 158738327) is ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The canonical SMILES for ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is CCOC(=O)c1ccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)cc1.O=C(O)c1ccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)cc1.
What is the InChIKey of ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
The InChIKey is ILYVIOQWFQUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3.C25H22O3/c1-2-29-27(28)22-17-15-21(16-18-22)23-12-8-13-24(23)25-11-6-7-14-26(25)30-19-20-9-4-3-5-10-20;26-25(27)20-15-13-19(14-16-20)21-10-6-11-22(21)23-9-4-5-12-24(23)28-17-18-7-2-1-3-8-18/h3-7,9-11,14-18H,2,8,12-13,19H2,1H3;1-5,7-9,12-16H,6,10-11,17H2,(H,26,27).
What are the key properties of ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid?
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid has a molecular weight of 768.95 g/mol, XLogP of 12.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 158738327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).