3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid

C34H30O6 — CID 139783987

IUPAC3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCc2ccc3ccccc3c2)c(OCCCc2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C34H30O6/c35-33(36)29-17-18-30(39-19-5-7-23-13-15-25-9-1-3-11-27(25)21-23)32(31(29)34(37)38)40-20-6-8-24-14-16-26-10-2-4-12-28(26)22-24/h1-4,9-18,21-22H,5-8,19-20H2,(H,35,36)(H,37,38)
InChIKeyAYEXHWLVLXETHT-UHFFFAOYSA-N
MW534.61 g/mol
LogP7.41
Rot. Bonds12

About 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid

3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid (PubChem CID 139783987) has the molecular formula C34H30O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid.

Molecular Properties

Compound Name3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
PubChem CID139783987
Molecular FormulaC34H30O6
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC Name3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid
SMILESO=C(O)c1ccc(OCCCc2ccc3ccccc3c2)c(OCCCc2ccc3ccccc3c2)c1C(=O)O
InChIInChI=1S/C34H30O6/c35-33(36)29-17-18-30(39-19-5-7-23-13-15-25-9-1-3-11-27(25)21-23)32(31(29)34(37)38)40-20-6-8-24-14-16-26-10-2-4-12-28(26)22-24/h1-4,9-18,21-22H,5-8,19-20H2,(H,35,36)(H,37,38)
InChIKeyAYEXHWLVLXETHT-UHFFFAOYSA-N
XLogP7.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(6-phenylhexoxy)phthalic acid
CID 139784048
3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
CID 139783908
3,4-bis(5-pyridin-3-ylpentoxy)phthalic acid
CID 139784044
3,4-bis(5-pyrimidin-2-ylpentoxy)phthalic acid
CID 139784073
3,4-bis[(3-phenoxyphenyl)methoxy]phthalic acid
CID 139784070
4-(3-methoxypropyl)-2-(naphthalen-1-ylmethoxy)benzoic acid
CID 58521492
3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid
CID 67635252
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
10-naphthalen-2-yldecanoic acid
CID 21478009

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid?
The IUPAC name of 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid (CID 139783987) is 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid.
What is the SMILES notation for 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid?
The canonical SMILES for 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid is O=C(O)c1ccc(OCCCc2ccc3ccccc3c2)c(OCCCc2ccc3ccccc3c2)c1C(=O)O.
What is the InChIKey of 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid?
The InChIKey is AYEXHWLVLXETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6/c35-33(36)29-17-18-30(39-19-5-7-23-13-15-25-9-1-3-11-27(25)21-23)32(31(29)34(37)38)40-20-6-8-24-14-16-26-10-2-4-12-28(26)22-24/h1-4,9-18,21-22H,5-8,19-20H2,(H,35,36)(H,37,38).
What are the key properties of 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid?
3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid has a molecular weight of 534.61 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-naphthalen-2-ylpropoxy)phthalic acid is sourced from PubChem (CID 139783987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).