3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid

C27H26O4 — CID 54106348

IUPAC3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid
SMILESCOc1ccc(C(=Cc2cccc(C(=O)O)c2)c2ccccc2)cc1OC1CCCC1
InChIInChI=1S/C27H26O4/c1-30-25-15-14-21(18-26(25)31-23-12-5-6-13-23)24(20-9-3-2-4-10-20)17-19-8-7-11-22(16-19)27(28)29/h2-4,7-11,14-18,23H,5-6,12-13H2,1H3,(H,28,29)
InChIKeyNEAHRSRQEUGVIS-UHFFFAOYSA-N
MW414.50 g/mol
LogP6.30
Rot. Bonds7

About 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid

3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid (PubChem CID 54106348) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid
PubChem CID54106348
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid
SMILESCOc1ccc(C(=Cc2cccc(C(=O)O)c2)c2ccccc2)cc1OC1CCCC1
InChIInChI=1S/C27H26O4/c1-30-25-15-14-21(18-26(25)31-23-12-5-6-13-23)24(20-9-3-2-4-10-20)17-19-8-7-11-22(16-19)27(28)29/h2-4,7-11,14-18,23H,5-6,12-13H2,1H3,(H,28,29)
InChIKeyNEAHRSRQEUGVIS-UHFFFAOYSA-N
XLogP6.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]-2-cyclopentyloxy-1-methoxybenzene
CID 70076005
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
3-[(E)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]pyridazine
CID 19959374
4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]pyridine
CID 54153043
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3-methylphenyl)ethenyl]pyridine
CID 54319505
ethyl 4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]benzoate
CID 139988631
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 67598126
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(4-methylphenyl)phenyl]ethenyl]pyridine
CID 67663507
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
ethyl N-[4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]phenyl]carbamate
CID 54207285

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid?
The IUPAC name of 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid (CID 54106348) is 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid.
What is the SMILES notation for 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid?
The canonical SMILES for 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid is COc1ccc(C(=Cc2cccc(C(=O)O)c2)c2ccccc2)cc1OC1CCCC1.
What is the InChIKey of 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid?
The InChIKey is NEAHRSRQEUGVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O4/c1-30-25-15-14-21(18-26(25)31-23-12-5-6-13-23)24(20-9-3-2-4-10-20)17-19-8-7-11-22(16-19)27(28)29/h2-4,7-11,14-18,23H,5-6,12-13H2,1H3,(H,28,29).
What are the key properties of 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid?
3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid has a molecular weight of 414.50 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid is sourced from PubChem (CID 54106348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).