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

C40H38O8 — CID 139784058

IUPAC3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
SMILESO=C(O)c1ccc(OCCCCc2cccc(Oc3ccccc3)c2)c(OCCCCc2cccc(Oc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C40H38O8/c41-39(42)35-23-24-36(45-25-9-7-13-29-15-11-21-33(27-29)47-31-17-3-1-4-18-31)38(37(35)40(43)44)46-26-10-8-14-30-16-12-22-34(28-30)48-32-19-5-2-6-20-32/h1-6,11-12,15-24,27-28H,7-10,13-14,25-26H2,(H,41,42)(H,43,44)
InChIKeyUFHQKOJEKZWOQM-UHFFFAOYSA-N
MW646.74 g/mol
LogP9.47
Rot. Bonds18

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

3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid (PubChem CID 139784058) has the molecular formula C40H38O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid.

Molecular Properties

Compound Name3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
PubChem CID139784058
Molecular FormulaC40H38O8
Molecular Weight646.74 g/mol
Exact Mass646.26
IUPAC Name3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
SMILESO=C(O)c1ccc(OCCCCc2cccc(Oc3ccccc3)c2)c(OCCCCc2cccc(Oc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C40H38O8/c41-39(42)35-23-24-36(45-25-9-7-13-29-15-11-21-33(27-29)47-31-17-3-1-4-18-31)38(37(35)40(43)44)46-26-10-8-14-30-16-12-22-34(28-30)48-32-19-5-2-6-20-32/h1-6,11-12,15-24,27-28H,7-10,13-14,25-26H2,(H,41,42)(H,43,44)
InChIKeyUFHQKOJEKZWOQM-UHFFFAOYSA-N
XLogP9.47
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 59.47
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-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
CID 139783908
3,4-bis(6-phenylhexoxy)phthalic acid
CID 139784048
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
CID 139783987
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
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
6-(3-phenoxyphenyl)hexan-1-ol
CID 70473652
1-(3-chloropropyl)-3-phenoxybenzene
CID 14030253
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
5-(3-phenoxyphenyl)pentan-1-amine
CID 175525700

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid?
The IUPAC name of 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid (CID 139784058) is 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid.
What is the SMILES notation for 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid?
The canonical SMILES for 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid is O=C(O)c1ccc(OCCCCc2cccc(Oc3ccccc3)c2)c(OCCCCc2cccc(Oc3ccccc3)c2)c1C(=O)O.
What is the InChIKey of 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid?
The InChIKey is UFHQKOJEKZWOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O8/c41-39(42)35-23-24-36(45-25-9-7-13-29-15-11-21-33(27-29)47-31-17-3-1-4-18-31)38(37(35)40(43)44)46-26-10-8-14-30-16-12-22-34(28-30)48-32-19-5-2-6-20-32/h1-6,11-12,15-24,27-28H,7-10,13-14,25-26H2,(H,41,42)(H,43,44).
What are the key properties of 3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid?
3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid has a molecular weight of 646.74 g/mol, XLogP of 9.47, 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-phenoxyphenyl)butoxy]phthalic acid is sourced from PubChem (CID 139784058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).