4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid

C31H44O4 — CID 172717464

IUPAC4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
SMILESCCCCCCCC1CCC(CCCOc2ccc(-c3cc(OCC)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C31H44O4/c1-3-5-6-7-8-10-24-12-14-25(15-13-24)11-9-22-35-27-18-16-26(17-19-27)30-23-28(34-4-2)20-21-29(30)31(32)33/h16-21,23-25H,3-15,22H2,1-2H3,(H,32,33)
InChIKeyGBDSCMDKIVXYMQ-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.78
Rot. Bonds15

About 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid

4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid (PubChem CID 172717464) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
PubChem CID172717464
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
SMILESCCCCCCCC1CCC(CCCOc2ccc(-c3cc(OCC)ccc3C(=O)O)cc2)CC1
InChIInChI=1S/C31H44O4/c1-3-5-6-7-8-10-24-12-14-25(15-13-24)11-9-22-35-27-18-16-26(17-19-27)30-23-28(34-4-2)20-21-29(30)31(32)33/h16-21,23-25H,3-15,22H2,1-2H3,(H,32,33)
InChIKeyGBDSCMDKIVXYMQ-UHFFFAOYSA-N
XLogP8.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
CID 172812929
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
4-amino-2-(4-ethoxyphenyl)benzoic acid
CID 82299863

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
The IUPAC name of 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid (CID 172717464) is 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
The canonical SMILES for 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid is CCCCCCCC1CCC(CCCOc2ccc(-c3cc(OCC)ccc3C(=O)O)cc2)CC1.
What is the InChIKey of 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
The InChIKey is GBDSCMDKIVXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-3-5-6-7-8-10-24-12-14-25(15-13-24)11-9-22-35-27-18-16-26(17-19-27)30-23-28(34-4-2)20-21-29(30)31(32)33/h16-21,23-25H,3-15,22H2,1-2H3,(H,32,33).
What are the key properties of 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid?
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid has a molecular weight of 480.69 g/mol, XLogP of 8.78, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid is sourced from PubChem (CID 172717464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).