4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid

C31H30O5 — CID 20597928

IUPAC4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCOc1ccc(/C=C/CCCCOc2cc(C(=O)O)cc3c(OCc4ccccc4)cccc23)cc1
InChIInChI=1S/C31H30O5/c1-34-26-17-15-23(16-18-26)10-5-2-3-8-19-35-30-21-25(31(32)33)20-28-27(30)13-9-14-29(28)36-22-24-11-6-4-7-12-24/h4-7,9-18,20-21H,2-3,8,19,22H2,1H3,(H,32,33)/b10-5+
InChIKeyHIDQNKTZMMINNP-BJMVGYQFSA-N
MW482.58 g/mol
LogP7.39
Rot. Bonds12

About 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid

4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid (PubChem CID 20597928) has the molecular formula C31H30O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid
PubChem CID20597928
Molecular FormulaC31H30O5
Molecular Weight482.58 g/mol
Exact Mass482.21
IUPAC Name4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid
SMILESCOc1ccc(/C=C/CCCCOc2cc(C(=O)O)cc3c(OCc4ccccc4)cccc23)cc1
InChIInChI=1S/C31H30O5/c1-34-26-17-15-23(16-18-26)10-5-2-3-8-19-35-30-21-25(31(32)33)20-28-27(30)13-9-14-29(28)36-22-24-11-6-4-7-12-24/h4-7,9-18,20-21H,2-3,8,19,22H2,1H3,(H,32,33)/b10-5+
InChIKeyHIDQNKTZMMINNP-BJMVGYQFSA-N
XLogP7.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
4-[(2-methoxyphenyl)methoxy]-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 127024734
5-(2-carboxyethyl)-6-[6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
CID 3083433
3-[2-[bis(methylsulfonyl)amino]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598038
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid (CID 20597928) is 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid is COc1ccc(/C=C/CCCCOc2cc(C(=O)O)cc3c(OCc4ccccc4)cccc23)cc1.
What is the InChIKey of 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid?
The InChIKey is HIDQNKTZMMINNP-BJMVGYQFSA-N. The full InChI is InChI=1S/C31H30O5/c1-34-26-17-15-23(16-18-26)10-5-2-3-8-19-35-30-21-25(31(32)33)20-28-27(30)13-9-14-29(28)36-22-24-11-6-4-7-12-24/h4-7,9-18,20-21H,2-3,8,19,22H2,1H3,(H,32,33)/b10-5+.
What are the key properties of 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid?
4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-8-phenylmethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 20597928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).