3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid

C40H36Cl2O8 — CID 139783908

IUPAC3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
SMILESO=C(O)c1ccc(OCCCCc2cccc(Oc3cccc(Cl)c3)c2)c(OCCCCc2cccc(Oc3cccc(Cl)c3)c2)c1C(=O)O
InChIInChI=1S/C40H36Cl2O8/c41-29-13-7-17-33(25-29)49-31-15-5-11-27(23-31)9-1-3-21-47-36-20-19-35(39(43)44)37(40(45)46)38(36)48-22-4-2-10-28-12-6-16-32(24-28)50-34-18-8-14-30(42)26-34/h5-8,11-20,23-26H,1-4,9-10,21-22H2,(H,43,44)(H,45,46)
InChIKeyOVBQMVKSMJALKI-UHFFFAOYSA-N
MW715.63 g/mol
LogP10.78
Rot. Bonds18

About 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid

3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid (PubChem CID 139783908) has the molecular formula C40H36Cl2O8 and a molecular weight of 715.63 g/mol. Its IUPAC name is 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid.

Molecular Properties

Compound Name3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
PubChem CID139783908
Molecular FormulaC40H36Cl2O8
Molecular Weight715.63 g/mol
Exact Mass714.18
IUPAC Name3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
SMILESO=C(O)c1ccc(OCCCCc2cccc(Oc3cccc(Cl)c3)c2)c(OCCCCc2cccc(Oc3cccc(Cl)c3)c2)c1C(=O)O
InChIInChI=1S/C40H36Cl2O8/c41-29-13-7-17-33(25-29)49-31-15-5-11-27(23-31)9-1-3-21-47-36-20-19-35(39(43)44)37(40(45)46)38(36)48-22-4-2-10-28-12-6-16-32(24-28)50-34-18-8-14-30(42)26-34/h5-8,11-20,23-26H,1-4,9-10,21-22H2,(H,43,44)(H,45,46)
InChIKeyOVBQMVKSMJALKI-UHFFFAOYSA-N
XLogP10.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.63
LogP ≤ 510.78
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

3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
3,4-bis(6-phenylhexoxy)phthalic acid
CID 139784048
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
CID 139783987
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid
CID 139784044
3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid
CID 139784073
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
CID 70467908
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
2-(3-chlorophenoxy)-4-methylbenzoic acid
CID 55107381
1-chloro-3-(3-phenoxypropyl)benzene
CID 141357822
2-[3-(3-chlorophenoxy)phenyl]ethanamine
CID 63943128

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid?
The IUPAC name of 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid (CID 139783908) is 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid.
What is the SMILES notation for 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid?
The canonical SMILES for 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid is O=C(O)c1ccc(OCCCCc2cccc(Oc3cccc(Cl)c3)c2)c(OCCCCc2cccc(Oc3cccc(Cl)c3)c2)c1C(=O)O.
What is the InChIKey of 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid?
The InChIKey is OVBQMVKSMJALKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Cl2O8/c41-29-13-7-17-33(25-29)49-31-15-5-11-27(23-31)9-1-3-21-47-36-20-19-35(39(43)44)37(40(45)46)38(36)48-22-4-2-10-28-12-6-16-32(24-28)50-34-18-8-14-30(42)26-34/h5-8,11-20,23-26H,1-4,9-10,21-22H2,(H,43,44)(H,45,46).
What are the key properties of 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid?
3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid has a molecular weight of 715.63 g/mol, XLogP of 10.78, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid is sourced from PubChem (CID 139783908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).