(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid

C22H25ClO3 — CID 23577107

IUPAC(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
SMILESCCC(CC)(CC)c1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C22H25ClO3/c1-4-22(5-2,6-3)18-14-16(9-11-20(18)24)17-10-7-15(13-19(17)23)8-12-21(25)26/h7-14,24H,4-6H2,1-3H3,(H,25,26)/b12-8+
InChIKeyAPBISRKAAZZLPB-XYOKQWHBSA-N
MW372.89 g/mol
LogP6.28
Rot. Bonds7

About (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 23577107) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
PubChem CID23577107
Molecular FormulaC22H25ClO3
Molecular Weight372.89 g/mol
Exact Mass372.15
IUPAC Name(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
SMILESCCC(CC)(CC)c1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C22H25ClO3/c1-4-22(5-2,6-3)18-14-16(9-11-20(18)24)17-10-7-15(13-19(17)23)8-12-21(25)26/h7-14,24H,4-6H2,1-3H3,(H,25,26)/b12-8+
InChIKeyAPBISRKAAZZLPB-XYOKQWHBSA-N
XLogP6.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.89
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid (CID 23577107) is (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid is CCC(CC)(CC)c1cc(-c2ccc(/C=C/C(=O)O)cc2Cl)ccc1O.
What is the InChIKey of (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is APBISRKAAZZLPB-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H25ClO3/c1-4-22(5-2,6-3)18-14-16(9-11-20(18)24)17-10-7-15(13-19(17)23)8-12-21(25)26/h7-14,24H,4-6H2,1-3H3,(H,25,26)/b12-8+.
What are the key properties of (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 372.89 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23577107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).