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

C29H26O4 — CID 11719093

IUPAC(E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
InChIKeyVQVMRAKFGMGHHR-SFQUDFHCSA-N
MW438.52 g/mol
LogP7.45
Rot. Bonds8

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

(E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 11719093) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
PubChem CID11719093
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name(E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
InChIKeyVQVMRAKFGMGHHR-SFQUDFHCSA-N
XLogP7.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid (CID 11719093) is (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is CCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is VQVMRAKFGMGHHR-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+.
What are the key properties of (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 438.52 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11719093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).