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

C30H28O4 — CID 11561520

IUPAC(E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
InChIKeyAUURCJRXNDZHEQ-QGOAFFKASA-N
MW452.55 g/mol
LogP7.84
Rot. Bonds9

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

(E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 11561520) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
PubChem CID11561520
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name(E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
InChIKeyAUURCJRXNDZHEQ-QGOAFFKASA-N
XLogP7.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.84
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

(E)-3-[4-[3-butyl-6-hydroxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 25211774
(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 11677309
3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 68536197
(E)-3-[4-(3-ethyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 58956878
6-methoxy-1-phenoxy-2-phenyl-3-propylnaphthalene
CID 141134485
(E)-3-[3-fluoro-4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
CID 11495320
7-(2-methylpropyl)-5-phenoxy-6-phenylnaphthalen-2-ol
CID 141134482
2-[4-(6-hydroxy-3-methyl-2-phenylnaphthalen-1-yl)oxyphenyl]ethenylphosphonic acid
CID 68537246
(E)-3-[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014901
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 135421346

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (CID 11561520) is (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is CCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is AUURCJRXNDZHEQ-QGOAFFKASA-N. The full InChI is InChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+.
What are the key properties of (E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 452.55 g/mol, XLogP of 7.84, 9 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-pentyl-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11561520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).