(E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C29H25FO3 — CID 44580026

IUPAC(E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C29H25FO3/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19H,2-3,6H2,1H3,(H,31,32)/b18-11+
InChIKeyMDBIUAHKJNWVHH-WOJGMQOQSA-N
MW440.51 g/mol
LogP7.88
Rot. Bonds8

About (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 44580026) has the molecular formula C29H25FO3 and a molecular weight of 440.51 g/mol. Its IUPAC name is (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID44580026
Molecular FormulaC29H25FO3
Molecular Weight440.51 g/mol
Exact Mass440.18
IUPAC Name(E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C29H25FO3/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19H,2-3,6H2,1H3,(H,31,32)/b18-11+
InChIKeyMDBIUAHKJNWVHH-WOJGMQOQSA-N
XLogP7.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 44580026) is (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is MDBIUAHKJNWVHH-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H25FO3/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19H,2-3,6H2,1H3,(H,31,32)/b18-11+.
What are the key properties of (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 440.51 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-butyl-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 44580026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).