4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid

C33H40O8 — CID 175513891

IUPAC4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid
SMILESCc1cc(CCOCCCCOc2ccc(C(=O)O)cc2)ccc1CCOCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H40O8/c1-25-24-26(16-22-38-18-2-4-20-40-30-12-8-28(9-13-30)32(34)35)6-7-27(25)17-23-39-19-3-5-21-41-31-14-10-29(11-15-31)33(36)37/h6-15,24H,2-5,16-23H2,1H3,(H,34,35)(H,36,37)
InChIKeyJHRCPBFAPMOJFD-UHFFFAOYSA-N
MW564.68 g/mol
LogP6.23
Rot. Bonds20

About 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid

4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid (PubChem CID 175513891) has the molecular formula C33H40O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid
PubChem CID175513891
Molecular FormulaC33H40O8
Molecular Weight564.68 g/mol
Exact Mass564.27
IUPAC Name4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid
SMILESCc1cc(CCOCCCCOc2ccc(C(=O)O)cc2)ccc1CCOCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H40O8/c1-25-24-26(16-22-38-18-2-4-20-40-30-12-8-28(9-13-30)32(34)35)6-7-27(25)17-23-39-19-3-5-21-41-31-14-10-29(11-15-31)33(36)37/h6-15,24H,2-5,16-23H2,1H3,(H,34,35)(H,36,37)
InChIKeyJHRCPBFAPMOJFD-UHFFFAOYSA-N
XLogP6.23
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methylphenyl)propoxy]benzoic acid
CID 70113014
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate
CID 67807644
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid?
The IUPAC name of 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid (CID 175513891) is 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid is Cc1cc(CCOCCCCOc2ccc(C(=O)O)cc2)ccc1CCOCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid?
The InChIKey is JHRCPBFAPMOJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O8/c1-25-24-26(16-22-38-18-2-4-20-40-30-12-8-28(9-13-30)32(34)35)6-7-27(25)17-23-39-19-3-5-21-41-31-14-10-29(11-15-31)33(36)37/h6-15,24H,2-5,16-23H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid?
4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid has a molecular weight of 564.68 g/mol, XLogP of 6.23, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid is sourced from PubChem (CID 175513891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).