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

C30H28O4 — CID 44580027

IUPAC(E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C30H28O4/c1-3-4-7-24-20-23-8-5-6-9-27(23)30(29(24)22-13-17-25(33-2)18-14-22)34-26-15-10-21(11-16-26)12-19-28(31)32/h5-6,8-20H,3-4,7H2,1-2H3,(H,31,32)/b19-12+
InChIKeyYHTKRDZQJNHQQN-XDHOZWIPSA-N
MW452.55 g/mol
LogP7.75
Rot. Bonds9

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

(E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 44580027) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID44580027
Molecular FormulaC30H28O4
Molecular Weight452.55 g/mol
Exact Mass452.20
IUPAC Name(E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C30H28O4/c1-3-4-7-24-20-23-8-5-6-9-27(23)30(29(24)22-13-17-25(33-2)18-14-22)34-26-15-10-21(11-16-26)12-19-28(31)32/h5-6,8-20H,3-4,7H2,1-2H3,(H,31,32)/b19-12+
InChIKeyYHTKRDZQJNHQQN-XDHOZWIPSA-N
XLogP7.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.75
H-Bond Donors ≤ 51
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-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 44580027) is (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(OC)cc1.
What is the InChIKey of (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is YHTKRDZQJNHQQN-XDHOZWIPSA-N. The full InChI is InChI=1S/C30H28O4/c1-3-4-7-24-20-23-8-5-6-9-27(23)30(29(24)22-13-17-25(33-2)18-14-22)34-26-15-10-21(11-16-26)12-19-28(31)32/h5-6,8-20H,3-4,7H2,1-2H3,(H,31,32)/b19-12+.
What are the key properties of (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 452.55 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-butyl-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 44580027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).