3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C29H23F3O4 — CID 68536197

IUPAC3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccccc3)c(CCC(F)(F)F)cc2c1
InChIInChI=1S/C29H23F3O4/c1-35-24-12-13-25-22(18-24)17-21(15-16-29(30,31)32)27(20-5-3-2-4-6-20)28(25)36-23-10-7-19(8-11-23)9-14-26(33)34/h2-14,17-18H,15-16H2,1H3,(H,33,34)
InChIKeyLWUOCMUZZSWRBR-UHFFFAOYSA-N
MW492.49 g/mol
LogP7.90
Rot. Bonds8

About 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 68536197) has the molecular formula C29H23F3O4 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID68536197
Molecular FormulaC29H23F3O4
Molecular Weight492.49 g/mol
Exact Mass492.15
IUPAC Name3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccccc3)c(CCC(F)(F)F)cc2c1
InChIInChI=1S/C29H23F3O4/c1-35-24-12-13-25-22(18-24)17-21(15-16-29(30,31)32)27(20-5-3-2-4-6-20)28(25)36-23-10-7-19(8-11-23)9-14-26(33)34/h2-14,17-18H,15-16H2,1H3,(H,33,34)
InChIKeyLWUOCMUZZSWRBR-UHFFFAOYSA-N
XLogP7.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 57.90
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 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 68536197) is 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is COc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccccc3)c(CCC(F)(F)F)cc2c1.
What is the InChIKey of 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is LWUOCMUZZSWRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O4/c1-35-24-12-13-25-22(18-24)17-21(15-16-29(30,31)32)27(20-5-3-2-4-6-20)28(25)36-23-10-7-19(8-11-23)9-14-26(33)34/h2-14,17-18H,15-16H2,1H3,(H,33,34).
What are the key properties of 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 492.49 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-methoxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 68536197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).