2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C26H19ClO4 — CID 67602790

IUPAC2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Oc2c(-c3cccc(Cl)c3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C26H19ClO4/c1-16(26(28)29)17-6-9-21(10-7-17)31-25-23(18-4-3-5-20(27)14-18)12-8-19-15-22(30-2)11-13-24(19)25/h3-15H,1H2,2H3,(H,28,29)
InChIKeyWEXIVDZBRLVKHM-UHFFFAOYSA-N
MW430.89 g/mol
LogP7.06
Rot. Bonds6

About 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 67602790) has the molecular formula C26H19ClO4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID67602790
Molecular FormulaC26H19ClO4
Molecular Weight430.89 g/mol
Exact Mass430.10
IUPAC Name2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Oc2c(-c3cccc(Cl)c3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C26H19ClO4/c1-16(26(28)29)17-6-9-21(10-7-17)31-25-23(18-4-3-5-20(27)14-18)12-8-19-15-22(30-2)11-13-24(19)25/h3-15H,1H2,2H3,(H,28,29)
InChIKeyWEXIVDZBRLVKHM-UHFFFAOYSA-N
XLogP7.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 57.06
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 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 67602790) is 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(Oc2c(-c3cccc(Cl)c3)ccc3cc(OC)ccc23)cc1.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is WEXIVDZBRLVKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClO4/c1-16(26(28)29)17-6-9-21(10-7-17)31-25-23(18-4-3-5-20(27)14-18)12-8-19-15-22(30-2)11-13-24(19)25/h3-15H,1H2,2H3,(H,28,29).
What are the key properties of 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 430.89 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 67602790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).