(E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid

C33H34O4 — CID 44579680

IUPAC(E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C33H34O4/c1-2-3-4-5-6-8-13-26-22-27-23-28(34)17-20-30(27)33(32(26)25-11-9-7-10-12-25)37-29-18-14-24(15-19-29)16-21-31(35)36/h7,9-12,14-23,34H,2-6,8,13H2,1H3,(H,35,36)/b21-16+
InChIKeyMDXJZLUZXYPXEJ-LTGZKZEYSA-N
MW494.63 g/mol
LogP9.01
Rot. Bonds12

About (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 44579680) has the molecular formula C33H34O4 and a molecular weight of 494.63 g/mol. Its IUPAC name is (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
PubChem CID44579680
Molecular FormulaC33H34O4
Molecular Weight494.63 g/mol
Exact Mass494.25
IUPAC Name(E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C33H34O4/c1-2-3-4-5-6-8-13-26-22-27-23-28(34)17-20-30(27)33(32(26)25-11-9-7-10-12-25)37-29-18-14-24(15-19-29)16-21-31(35)36/h7,9-12,14-23,34H,2-6,8,13H2,1H3,(H,35,36)/b21-16+
InChIKeyMDXJZLUZXYPXEJ-LTGZKZEYSA-N
XLogP9.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(4,5-Dihydroxy-2-methylnaphthalen-1-yl)-4-hydroxy-2H-pyran-2-one
CID 54685140
Uvi 3003
CID 44566108
3-Oxo-3H-naphtho[2,1-b]pyran-2-carboxylic acid
CID 737853
Pannorin
CID 54692973
3,6-Dimethoxyphenanthren-4-yl acetate
CID 273034
1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol
CID 14630664
Orlandin
CID 5484238
4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxo-2H-chromen-3-yl)methyl]-6,7-dimethyl-2H-chromen-2-one
CID 54736430
LG100754
CID 6442223
Acrylic acid derivative, 14
CID 10136146
Acrylic acid derivative, 16
CID 10273914
Acrylic acid derivative, 17
CID 23016719

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (CID 44579680) is (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is CCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is MDXJZLUZXYPXEJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C33H34O4/c1-2-3-4-5-6-8-13-26-22-27-23-28(34)17-20-30(27)33(32(26)25-11-9-7-10-12-25)37-29-18-14-24(15-19-29)16-21-31(35)36/h7,9-12,14-23,34H,2-6,8,13H2,1H3,(H,35,36)/b21-16+.
What are the key properties of (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 494.63 g/mol, XLogP of 9.01, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 44579680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).